GENERAL INFO

Title: 000187501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 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: -919.717913189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -2.7582 -0.0002 2.7582

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1115 -113.3075 -134.2894 0.0012 -20.0137 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -919.717882343 Eh
Zero-point correction 0.277282 Eh
Thermal correction to Energy 0.293877 Eh
Thermal correction to Enthalpy 0.294821 Eh
Thermal correction to Gibbs Free Energy 0.232583 Eh
Sum of electronic and zero-point Energies -919.440600 Eh
Sum of electronic and thermal Energies -919.424005 Eh
Sum of electronic and thermal Enthalpies -919.423061 Eh
Sum of electronic and thermal Free Energies -919.485300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.7582 -0.0001 2.7582

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1270 -113.7684 -132.2745 0.0005 20.6661 0.0001

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