GENERAL INFO

Title: 000240998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O2
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: -876.833674543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -3.5066 0.0000 3.5066

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2518 -101.5611 -124.7351 -0.0001 20.1370 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -876.833701855 Eh
Zero-point correction 0.262303 Eh
Thermal correction to Energy 0.279516 Eh
Thermal correction to Enthalpy 0.280460 Eh
Thermal correction to Gibbs Free Energy 0.216204 Eh
Sum of electronic and zero-point Energies -876.571399 Eh
Sum of electronic and thermal Energies -876.554186 Eh
Sum of electronic and thermal Enthalpies -876.553241 Eh
Sum of electronic and thermal Free Energies -876.617498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -3.5066 0.0000 3.5066

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1306 -100.2964 -121.8544 0.0003 21.4935 -0.0001

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