GENERAL INFO

Title: 000214055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9NO
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: -439.634022150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3266 0.4032 -0.1838 7.3400

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2711 -51.5805 -59.7818 1.4263 0.2943 -0.1154

JOB |

Energies

Energy Value Units
SCF Done: -439.634027911 Eh
Zero-point correction 0.153325 Eh
Thermal correction to Energy 0.161095 Eh
Thermal correction to Enthalpy 0.162039 Eh
Thermal correction to Gibbs Free Energy 0.120451 Eh
Sum of electronic and zero-point Energies -439.480703 Eh
Sum of electronic and thermal Energies -439.472933 Eh
Sum of electronic and thermal Enthalpies -439.471989 Eh
Sum of electronic and thermal Free Energies -439.513577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3363 -0.2308 -0.0004 7.3399

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9504 -51.6699 -59.7739 1.6131 -0.0034 0.0035

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