GENERAL INFO

Title: 000125738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65840
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: -922.140365489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3767 -0.5227 -0.4889 0.8088

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1813 -113.0149 -136.1693 -0.1331 6.6433 6.1009

JOB |

Energies

Energy Value Units
SCF Done: -922.140366692 Eh
Zero-point correction 0.321569 Eh
Thermal correction to Energy 0.340254 Eh
Thermal correction to Enthalpy 0.341198 Eh
Thermal correction to Gibbs Free Energy 0.275971 Eh
Sum of electronic and zero-point Energies -921.818798 Eh
Sum of electronic and thermal Energies -921.800113 Eh
Sum of electronic and thermal Enthalpies -921.799169 Eh
Sum of electronic and thermal Free Energies -921.864396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3859 0.5120 -0.4928 0.8086

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9769 -112.9572 -136.3145 -0.2065 -6.2035 -6.3051

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