GENERAL INFO

Title: 000226527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H30O4
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: -1079.64600246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8862 1.1341 0.3004 3.1155

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0427 -151.1457 -146.1608 4.7127 0.6816 0.2608

JOB |

Energies

Energy Value Units
SCF Done: -1079.64591428 Eh
Zero-point correction 0.459429 Eh
Thermal correction to Energy 0.486095 Eh
Thermal correction to Enthalpy 0.487039 Eh
Thermal correction to Gibbs Free Energy 0.396940 Eh
Sum of electronic and zero-point Energies -1079.186485 Eh
Sum of electronic and thermal Energies -1079.159819 Eh
Sum of electronic and thermal Enthalpies -1079.158875 Eh
Sum of electronic and thermal Free Energies -1079.248975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9244 1.0098 0.3693 3.1158

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9318 -151.5621 -146.1947 3.9717 0.8117 -0.2478

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