GENERAL INFO

Title: 000260798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO
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: -708.424900388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2719 0.4424 -0.1140 2.3173

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7382 -93.0345 -95.0861 -0.5299 -2.4917 -8.7272

JOB |

Energies

Energy Value Units
SCF Done: -708.424932253 Eh
Zero-point correction 0.238999 Eh
Thermal correction to Energy 0.252643 Eh
Thermal correction to Enthalpy 0.253587 Eh
Thermal correction to Gibbs Free Energy 0.196239 Eh
Sum of electronic and zero-point Energies -708.185934 Eh
Sum of electronic and thermal Energies -708.172289 Eh
Sum of electronic and thermal Enthalpies -708.171345 Eh
Sum of electronic and thermal Free Energies -708.228693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2448 0.5753 -0.0406 2.3177

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4278 -85.6427 -102.8910 -1.5444 -1.7053 1.6455

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