GENERAL INFO

Title: 000055574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 10 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: -880.339849180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9884 3.6777 0.0008 4.1808

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3379 -120.8834 -131.3408 -12.0983 -0.0006 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -880.339852831 Eh
Zero-point correction 0.238151 Eh
Thermal correction to Energy 0.251919 Eh
Thermal correction to Enthalpy 0.252864 Eh
Thermal correction to Gibbs Free Energy 0.198371 Eh
Sum of electronic and zero-point Energies -880.101702 Eh
Sum of electronic and thermal Energies -880.087934 Eh
Sum of electronic and thermal Enthalpies -880.086989 Eh
Sum of electronic and thermal Free Energies -880.141482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0003 -3.6712 0.0008 4.1808

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3954 -120.6846 -131.3408 -12.1061 0.0008 -0.0020

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