GENERAL INFO

Title: 000007202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -439.663029074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1110 -3.8295 -0.0002 4.3728

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1990 -50.1211 -62.8377 -8.7200 -0.0006 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -439.663033166 Eh
Zero-point correction 0.152314 Eh
Thermal correction to Energy 0.161307 Eh
Thermal correction to Enthalpy 0.162251 Eh
Thermal correction to Gibbs Free Energy 0.118253 Eh
Sum of electronic and zero-point Energies -439.510719 Eh
Sum of electronic and thermal Energies -439.501726 Eh
Sum of electronic and thermal Enthalpies -439.500782 Eh
Sum of electronic and thermal Free Energies -439.544780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0319 3.8720 -0.0002 4.3728

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6606 -50.9525 -62.8376 -8.9167 0.0006 0.0001

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