GENERAL INFO

Title: 000083609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -401.604343835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 7.9650 -0.0012 7.9650

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8065 -61.6339 -55.6743 0.0020 0.0007 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -401.604343837 Eh
Zero-point correction 0.145742 Eh
Thermal correction to Energy 0.154691 Eh
Thermal correction to Enthalpy 0.155635 Eh
Thermal correction to Gibbs Free Energy 0.111992 Eh
Sum of electronic and zero-point Energies -401.458602 Eh
Sum of electronic and thermal Energies -401.449653 Eh
Sum of electronic and thermal Enthalpies -401.448708 Eh
Sum of electronic and thermal Free Energies -401.492352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -7.9650 -0.0012 7.9650

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8065 -62.8455 -55.6743 0.0000 -0.0007 -0.0038

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