GENERAL INFO

Title: 000207774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123340
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: -514.691224332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5453 0.0001 -1.3289 2.0382

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0672 -57.8213 -67.8364 0.0001 -1.7681 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -514.691223407 Eh
Zero-point correction 0.157468 Eh
Thermal correction to Energy 0.166176 Eh
Thermal correction to Enthalpy 0.167121 Eh
Thermal correction to Gibbs Free Energy 0.123902 Eh
Sum of electronic and zero-point Energies -514.533755 Eh
Sum of electronic and thermal Energies -514.525047 Eh
Sum of electronic and thermal Enthalpies -514.524103 Eh
Sum of electronic and thermal Free Energies -514.567321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5382 0.0000 1.3372 2.0382

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7118 -57.8213 -67.8823 0.0000 1.5902 0.0000

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