GENERAL INFO

Title: 000282571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H13NO
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: -974.797648657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2735 1.7446 0.6200 2.9321

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4007 -133.8371 -142.8219 -4.7583 -2.7363 -10.8448

JOB |

Energies

Energy Value Units
SCF Done: -974.797645810 Eh
Zero-point correction 0.277358 Eh
Thermal correction to Energy 0.295704 Eh
Thermal correction to Enthalpy 0.296648 Eh
Thermal correction to Gibbs Free Energy 0.230086 Eh
Sum of electronic and zero-point Energies -974.520288 Eh
Sum of electronic and thermal Energies -974.501942 Eh
Sum of electronic and thermal Enthalpies -974.500998 Eh
Sum of electronic and thermal Free Energies -974.567560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3432 -1.7265 -0.3520 2.9318

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0897 -136.1326 -140.2118 6.5158 3.6517 -11.2811

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