GENERAL INFO

Title: 000105037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 1 O 2
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: -515.962298521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1905 -2.2785 0.3432 4.7822

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8577 -68.8067 -60.5312 2.2123 0.0196 -2.2501

JOB |

Energies

Energy Value Units
SCF Done: -515.962294423 Eh
Zero-point correction 0.179464 Eh
Thermal correction to Energy 0.190033 Eh
Thermal correction to Enthalpy 0.190977 Eh
Thermal correction to Gibbs Free Energy 0.142778 Eh
Sum of electronic and zero-point Energies -515.782831 Eh
Sum of electronic and thermal Energies -515.772261 Eh
Sum of electronic and thermal Enthalpies -515.771317 Eh
Sum of electronic and thermal Free Energies -515.819517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3027 2.0292 -0.4874 4.7821

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7474 -68.9038 -60.4020 -2.5607 -0.0888 -1.9738

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