GENERAL INFO

Title: 000152653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -514.731243861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1306 1.1271 -0.4132 1.2076

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0770 -52.8162 -68.9968 4.3069 1.9995 -0.6435

JOB |

Energies

Energy Value Units
SCF Done: -514.731221325 Eh
Zero-point correction 0.153975 Eh
Thermal correction to Energy 0.164529 Eh
Thermal correction to Enthalpy 0.165473 Eh
Thermal correction to Gibbs Free Energy 0.116640 Eh
Sum of electronic and zero-point Energies -514.577246 Eh
Sum of electronic and thermal Energies -514.566693 Eh
Sum of electronic and thermal Enthalpies -514.565749 Eh
Sum of electronic and thermal Free Energies -514.614581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0719 -1.0543 0.5843 1.2076

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4196 -53.0793 -68.4835 -4.0662 -1.3445 -3.0529

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