GENERAL INFO

Title: 000271810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15NO2
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: -975.078718758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8719 3.2770 1.6753 4.1291

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7254 -121.6189 -144.8571 -4.2507 5.3342 -0.4238

JOB |

Energies

Energy Value Units
SCF Done: -975.078686743 Eh
Zero-point correction 0.292535 Eh
Thermal correction to Energy 0.311738 Eh
Thermal correction to Enthalpy 0.312682 Eh
Thermal correction to Gibbs Free Energy 0.244461 Eh
Sum of electronic and zero-point Energies -974.786152 Eh
Sum of electronic and thermal Energies -974.766949 Eh
Sum of electronic and thermal Enthalpies -974.766005 Eh
Sum of electronic and thermal Free Energies -974.834226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6559 3.7826 0.0408 4.1294

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6784 -127.0075 -139.5465 2.9810 4.8587 10.4588

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