GENERAL INFO

Title: 000007468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4385
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: -439.663554594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4986 -2.6787 -0.0005 6.1164

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3201 -54.2707 -63.0211 8.4183 -0.0044 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -439.663565213 Eh
Zero-point correction 0.151796 Eh
Thermal correction to Energy 0.161251 Eh
Thermal correction to Enthalpy 0.162195 Eh
Thermal correction to Gibbs Free Energy 0.117408 Eh
Sum of electronic and zero-point Energies -439.511769 Eh
Sum of electronic and thermal Energies -439.502314 Eh
Sum of electronic and thermal Enthalpies -439.501370 Eh
Sum of electronic and thermal Free Energies -439.546157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4396 2.7964 -0.0005 6.1163

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9472 -54.8052 -63.0212 8.4490 0.0029 0.0014

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