GENERAL INFO

Title: 000007625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -478.922797038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1937 0.0479 -4.0088 4.0138

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0259 -60.7097 -66.8934 0.1779 -13.3015 0.0077

JOB |

Energies

Energy Value Units
SCF Done: -478.922789276 Eh
Zero-point correction 0.180872 Eh
Thermal correction to Energy 0.190511 Eh
Thermal correction to Enthalpy 0.191455 Eh
Thermal correction to Gibbs Free Energy 0.144519 Eh
Sum of electronic and zero-point Energies -478.741918 Eh
Sum of electronic and thermal Energies -478.732278 Eh
Sum of electronic and thermal Enthalpies -478.731334 Eh
Sum of electronic and thermal Free Energies -478.778270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1439 -0.0630 4.0107 4.0138

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6579 -60.7106 -67.4653 -0.2186 12.6781 0.0597

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