GENERAL INFO

Title: 000154467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 O 3
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: -1002.07096374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4348 1.4049 1.8871 2.7556

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5272 -128.4483 -132.1628 -13.2016 13.3968 -4.4792

JOB |

Energies

Energy Value Units
SCF Done: -1002.07097347 Eh
Zero-point correction 0.417344 Eh
Thermal correction to Energy 0.437774 Eh
Thermal correction to Enthalpy 0.438718 Eh
Thermal correction to Gibbs Free Energy 0.370954 Eh
Sum of electronic and zero-point Energies -1001.653629 Eh
Sum of electronic and thermal Energies -1001.633199 Eh
Sum of electronic and thermal Enthalpies -1001.632255 Eh
Sum of electronic and thermal Free Energies -1001.700020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4441 1.3777 -1.9001 2.7557

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8675 -128.6958 -132.2884 13.7830 13.2618 4.2719

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