GENERAL INFO

Title: 000160566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 13 N 1 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: -936.774175935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.0530 -0.0003 4.0530

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6278 -128.3547 -140.6680 -0.0003 0.0001 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -936.774175937 Eh
Zero-point correction 0.275712 Eh
Thermal correction to Energy 0.291576 Eh
Thermal correction to Enthalpy 0.292521 Eh
Thermal correction to Gibbs Free Energy 0.232634 Eh
Sum of electronic and zero-point Energies -936.498464 Eh
Sum of electronic and thermal Energies -936.482600 Eh
Sum of electronic and thermal Enthalpies -936.481655 Eh
Sum of electronic and thermal Free Energies -936.541542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -4.0530 0.0003 4.0530

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6278 -128.2675 -140.6680 -0.0003 0.0001 -0.0014

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