GENERAL INFO

Title: 000001430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 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: -1079.49540624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1570 0.0454 -0.0970 0.1901

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4553 -156.0840 -146.1518 -4.3401 -7.3110 2.2254

JOB |

Energies

Energy Value Units
SCF Done: -1079.49544891 Eh
Zero-point correction 0.453927 Eh
Thermal correction to Energy 0.483210 Eh
Thermal correction to Enthalpy 0.484154 Eh
Thermal correction to Gibbs Free Energy 0.388370 Eh
Sum of electronic and zero-point Energies -1079.041522 Eh
Sum of electronic and thermal Energies -1079.012239 Eh
Sum of electronic and thermal Enthalpies -1079.011295 Eh
Sum of electronic and thermal Free Energies -1079.107079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1589 -0.0310 -0.1005 0.1905

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3985 -155.6225 -146.6478 -4.3616 7.1704 -3.2216

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