GENERAL INFO

Title: 000006777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 O 4
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: -1077.26449467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1077 2.2501 1.9317 3.6383

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3877 -132.2886 -147.5353 -9.2114 -3.6781 -7.0098

JOB |

Energies

Energy Value Units
SCF Done: -1077.26444059 Eh
Zero-point correction 0.421268 Eh
Thermal correction to Energy 0.442880 Eh
Thermal correction to Enthalpy 0.443824 Eh
Thermal correction to Gibbs Free Energy 0.369719 Eh
Sum of electronic and zero-point Energies -1076.843173 Eh
Sum of electronic and thermal Energies -1076.821561 Eh
Sum of electronic and thermal Enthalpies -1076.820617 Eh
Sum of electronic and thermal Free Energies -1076.894722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3395 -2.1999 -1.7105 3.6385

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7303 -132.1088 -146.5531 9.8436 4.1730 -7.6521

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