GENERAL INFO

Title: carbostyril+6H2O_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320112
Program: Gaussian 16 ES64L-G16RevB.01
Author: Pearce, Harrison
Formula: C10H22N2O7
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1030.65453674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5078 8.8198 1.9150 11.1268

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5937 -120.0570 -108.8645 29.4554 -12.3769 4.8623

JOB |

Energies

Energy Value Units
SCF Done: -1030.65453674 Eh

Energy Value Units
HF -1030.6545367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5078 8.8198 1.9150 11.1268

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5937 -120.0570 -108.8645 29.4554 -12.3769 4.8623

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1030.78285433 Eh

Energy Value Units
HF -1030.7828543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6867 9.9020 1.9366 12.1042

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4465 -127.1565 -113.3060 28.1869 -13.1114 5.5693

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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