GENERAL INFO

Title: 000254191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24O2
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: -925.722111235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6078 -0.1619 1.1321 1.2951

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9580 -125.6478 -134.4170 -13.7510 -2.7106 -3.0792

JOB |

Energies

Energy Value Units
SCF Done: -925.722115416 Eh
Zero-point correction 0.389541 Eh
Thermal correction to Energy 0.409560 Eh
Thermal correction to Enthalpy 0.410504 Eh
Thermal correction to Gibbs Free Energy 0.342540 Eh
Sum of electronic and zero-point Energies -925.332575 Eh
Sum of electronic and thermal Energies -925.312556 Eh
Sum of electronic and thermal Enthalpies -925.311611 Eh
Sum of electronic and thermal Free Energies -925.379576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6018 -0.1605 -1.1355 1.2951

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9742 -125.7692 -134.3462 13.7413 -2.7308 3.0042

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