GENERAL INFO

Title: 000027621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 1 O 3
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: -555.474734446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2723 4.0237 -0.0349 4.0331

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3651 -70.0339 -67.2531 -12.0437 0.0588 0.0257

JOB |

Energies

Energy Value Units
SCF Done: -555.474735070 Eh
Zero-point correction 0.220688 Eh
Thermal correction to Energy 0.234640 Eh
Thermal correction to Enthalpy 0.235585 Eh
Thermal correction to Gibbs Free Energy 0.177509 Eh
Sum of electronic and zero-point Energies -555.254048 Eh
Sum of electronic and thermal Energies -555.240095 Eh
Sum of electronic and thermal Enthalpies -555.239150 Eh
Sum of electronic and thermal Free Energies -555.297226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2441 -4.0257 0.0084 4.0331

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2406 -70.3698 -67.2528 12.2806 0.0283 0.0063

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