GENERAL INFO

Title: 000285248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28N2O7
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

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: -1451.33426525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9303 -4.3518 1.0609 5.9591

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7760 -176.0916 -167.0024 0.8406 7.9522 13.1323

JOB |

Energies

Energy Value Units
SCF Done: -1451.33421595 Eh
Zero-point correction 0.469584 Eh
Thermal correction to Energy 0.500836 Eh
Thermal correction to Enthalpy 0.501780 Eh
Thermal correction to Gibbs Free Energy 0.397090 Eh
Sum of electronic and zero-point Energies -1450.864632 Eh
Sum of electronic and thermal Energies -1450.833380 Eh
Sum of electronic and thermal Enthalpies -1450.832436 Eh
Sum of electronic and thermal Free Energies -1450.937126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6258 -3.1483 3.5297 5.9596

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9471 -161.2406 -180.4025 4.7113 7.6512 9.2389

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