GENERAL INFO

Title: 000258436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO
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: -670.331710252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.6887 -0.8785 -0.0394 16.7118

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2079 -79.7198 -100.7275 -1.1898 0.4292 -0.0060

JOB |

Energies

Energy Value Units
SCF Done: -670.331712095 Eh
Zero-point correction 0.230508 Eh
Thermal correction to Energy 0.244745 Eh
Thermal correction to Enthalpy 0.245689 Eh
Thermal correction to Gibbs Free Energy 0.187561 Eh
Sum of electronic and zero-point Energies -670.101204 Eh
Sum of electronic and thermal Energies -670.086967 Eh
Sum of electronic and thermal Enthalpies -670.086023 Eh
Sum of electronic and thermal Free Energies -670.144151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.6959 -0.7280 0.0473 16.7118

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1898 -79.7135 -100.7271 1.1847 0.4081 0.0139

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