GENERAL INFO

Title: 000161954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101432
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: -1077.14714055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7784 -2.5323 -3.0741 7.8619

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3489 -147.7522 -148.7100 -15.6197 -8.2955 9.4359

JOB |

Energies

Energy Value Units
SCF Done: -1077.14703561 Eh
Zero-point correction 0.417712 Eh
Thermal correction to Energy 0.439915 Eh
Thermal correction to Enthalpy 0.440859 Eh
Thermal correction to Gibbs Free Energy 0.368920 Eh
Sum of electronic and zero-point Energies -1076.729323 Eh
Sum of electronic and thermal Energies -1076.707121 Eh
Sum of electronic and thermal Enthalpies -1076.706177 Eh
Sum of electronic and thermal Free Energies -1076.778116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7110 2.7721 3.0139 7.8616

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4545 -146.8524 -150.4512 16.6172 8.3082 8.8504

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