GENERAL INFO

Title: 000205701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124583
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: -517.167213642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9559 1.8400 1.2904 2.4422

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2681 -67.0489 -66.5245 3.8860 -0.3655 1.8249

JOB |

Energies

Energy Value Units
SCF Done: -517.167222221 Eh
Zero-point correction 0.201189 Eh
Thermal correction to Energy 0.212546 Eh
Thermal correction to Enthalpy 0.213490 Eh
Thermal correction to Gibbs Free Energy 0.163560 Eh
Sum of electronic and zero-point Energies -516.966033 Eh
Sum of electronic and thermal Energies -516.954676 Eh
Sum of electronic and thermal Enthalpies -516.953732 Eh
Sum of electronic and thermal Free Energies -517.003663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0087 -2.1024 -0.7251 2.4420

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2027 -66.6907 -67.6812 -3.8859 1.1446 1.4292

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