GENERAL INFO

Title: 000280926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13NO2
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: -517.177541875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7988 -2.0056 -0.3100 3.4572

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3184 -69.1540 -67.0270 -2.7700 1.3542 -0.0795

JOB |

Energies

Energy Value Units
SCF Done: -517.177518639 Eh
Zero-point correction 0.201690 Eh
Thermal correction to Energy 0.212705 Eh
Thermal correction to Enthalpy 0.213649 Eh
Thermal correction to Gibbs Free Energy 0.164453 Eh
Sum of electronic and zero-point Energies -516.975828 Eh
Sum of electronic and thermal Energies -516.964814 Eh
Sum of electronic and thermal Enthalpies -516.963870 Eh
Sum of electronic and thermal Free Energies -517.013066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7315 -2.0775 0.4176 3.4571

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4953 -69.2881 -67.0066 2.6236 1.3001 0.0702

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