GENERAL INFO

Title: 000021649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 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: -844.614102284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.7507 -0.0899 0.7560

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2951 -103.7553 -130.5739 -0.0001 0.0008 -3.5569

JOB |

Energies

Energy Value Units
SCF Done: -844.614108657 Eh
Zero-point correction 0.273572 Eh
Thermal correction to Energy 0.289506 Eh
Thermal correction to Enthalpy 0.290450 Eh
Thermal correction to Gibbs Free Energy 0.228318 Eh
Sum of electronic and zero-point Energies -844.340537 Eh
Sum of electronic and thermal Energies -844.324602 Eh
Sum of electronic and thermal Enthalpies -844.323658 Eh
Sum of electronic and thermal Free Energies -844.385790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.7470 -0.1162 0.7560

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2944 -103.5189 -130.7901 -0.0001 0.0001 2.5999

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