GENERAL INFO

Title: 000292559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181033
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: -763.744307966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4834 -3.8882 -1.9261 5.5644

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2013 -111.7284 -95.1214 8.8029 -2.5955 -2.7436

JOB |

Energies

Energy Value Units
SCF Done: -763.744275999 Eh
Zero-point correction 0.255340 Eh
Thermal correction to Energy 0.269705 Eh
Thermal correction to Enthalpy 0.270649 Eh
Thermal correction to Gibbs Free Energy 0.212183 Eh
Sum of electronic and zero-point Energies -763.488936 Eh
Sum of electronic and thermal Energies -763.474571 Eh
Sum of electronic and thermal Enthalpies -763.473627 Eh
Sum of electronic and thermal Free Energies -763.532093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6127 1.4455 -3.9772 5.5641

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6350 -100.9331 -106.0420 8.3701 -4.8523 7.9128

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