GENERAL INFO

Title: 000055841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 N 1 O 2
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: -975.033132066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2588 3.7374 -0.0388 8.1645

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0217 -124.0523 -136.0821 20.2929 -0.0340 -0.0829

JOB |

Energies

Energy Value Units
SCF Done: -975.033132177 Eh
Zero-point correction 0.296792 Eh
Thermal correction to Energy 0.313682 Eh
Thermal correction to Enthalpy 0.314626 Eh
Thermal correction to Gibbs Free Energy 0.251360 Eh
Sum of electronic and zero-point Energies -974.736341 Eh
Sum of electronic and thermal Energies -974.719450 Eh
Sum of electronic and thermal Enthalpies -974.718506 Eh
Sum of electronic and thermal Free Energies -974.781772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2598 3.7354 -0.0424 8.1645

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6625 -123.5324 -136.0819 19.9556 -0.0461 -0.0987

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