GENERAL INFO

Title: 000160034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 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: -922.157974551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7702 2.8150 0.1463 3.9522

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0319 -118.1566 -131.4007 -7.5228 -4.1291 1.8917

JOB |

Energies

Energy Value Units
SCF Done: -922.157977728 Eh
Zero-point correction 0.322477 Eh
Thermal correction to Energy 0.340730 Eh
Thermal correction to Enthalpy 0.341674 Eh
Thermal correction to Gibbs Free Energy 0.277444 Eh
Sum of electronic and zero-point Energies -921.835501 Eh
Sum of electronic and thermal Energies -921.817248 Eh
Sum of electronic and thermal Enthalpies -921.816304 Eh
Sum of electronic and thermal Free Energies -921.880534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8165 2.7668 -0.1824 3.9524

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3458 -118.3043 -131.5104 7.0967 -4.1277 -1.8118

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