GENERAL INFO

Title: 000040272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 N 2 O 1
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: -801.805294329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0710 2.0487 -3.6684 5.8504

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7882 -111.6452 -104.9060 5.9291 7.7278 5.1151

JOB |

Energies

Energy Value Units
SCF Done: -801.805262459 Eh
Zero-point correction 0.261695 Eh
Thermal correction to Energy 0.277168 Eh
Thermal correction to Enthalpy 0.278112 Eh
Thermal correction to Gibbs Free Energy 0.216092 Eh
Sum of electronic and zero-point Energies -801.543567 Eh
Sum of electronic and thermal Energies -801.528094 Eh
Sum of electronic and thermal Enthalpies -801.527150 Eh
Sum of electronic and thermal Free Energies -801.589170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8078 -2.1968 -3.8600 5.8502

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5879 -111.5585 -102.1851 4.5860 -8.8330 -4.5888

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