GENERAL INFO

Title: 000271075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O
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: -763.744120948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0027 -5.0296 -0.0004 5.0296

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4581 -123.9403 -100.6069 -0.0166 2.8174 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -763.744128280 Eh
Zero-point correction 0.256477 Eh
Thermal correction to Energy 0.271100 Eh
Thermal correction to Enthalpy 0.272045 Eh
Thermal correction to Gibbs Free Energy 0.212988 Eh
Sum of electronic and zero-point Energies -763.487652 Eh
Sum of electronic and thermal Energies -763.473028 Eh
Sum of electronic and thermal Enthalpies -763.472084 Eh
Sum of electronic and thermal Free Energies -763.531140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -5.0297 0.0001 5.0297

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4033 -123.3946 -100.6613 0.0005 2.7468 -0.0004

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