GENERAL INFO

Title: 000296718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18O
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: -923.109506580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7462 -2.9085 -1.7669 3.4840

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4738 -132.1550 -131.9327 -5.1505 -9.5342 0.9147

JOB |

Energies

Energy Value Units
SCF Done: -923.109456740 Eh
Zero-point correction 0.327123 Eh
Thermal correction to Energy 0.346750 Eh
Thermal correction to Enthalpy 0.347694 Eh
Thermal correction to Gibbs Free Energy 0.277013 Eh
Sum of electronic and zero-point Energies -922.782334 Eh
Sum of electronic and thermal Energies -922.762707 Eh
Sum of electronic and thermal Enthalpies -922.761762 Eh
Sum of electronic and thermal Free Energies -922.832443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5365 3.2621 -1.0994 3.4840

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5426 -132.7152 -132.1097 -5.7128 8.0806 -0.6789

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