GENERAL INFO

Title: 000147625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 1 O 1
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: -440.851108006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0808 0.2836 0.0000 1.1174

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2881 -54.4424 -61.8161 -7.9641 -0.0006 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -440.851111530 Eh
Zero-point correction 0.171399 Eh
Thermal correction to Energy 0.182336 Eh
Thermal correction to Enthalpy 0.183280 Eh
Thermal correction to Gibbs Free Energy 0.134488 Eh
Sum of electronic and zero-point Energies -440.679712 Eh
Sum of electronic and thermal Energies -440.668775 Eh
Sum of electronic and thermal Enthalpies -440.667831 Eh
Sum of electronic and thermal Free Energies -440.716623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0763 -0.2998 0.0000 1.1173

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1138 -54.6839 -61.8162 8.0159 0.0005 0.0000

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