GENERAL INFO

Title: 000183499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 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: -1118.63796640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4692 1.1517 1.7464 2.1439

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1119 -157.9092 -148.8379 -4.5282 4.0643 1.2083

JOB |

Energies

Energy Value Units
SCF Done: -1118.63785954 Eh
Zero-point correction 0.472131 Eh
Thermal correction to Energy 0.497876 Eh
Thermal correction to Enthalpy 0.498820 Eh
Thermal correction to Gibbs Free Energy 0.413667 Eh
Sum of electronic and zero-point Energies -1118.165728 Eh
Sum of electronic and thermal Energies -1118.139984 Eh
Sum of electronic and thermal Enthalpies -1118.139039 Eh
Sum of electronic and thermal Free Energies -1118.224192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9763 -1.2404 -1.4509 2.1440

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4041 -149.4639 -153.4927 6.3148 -3.4604 0.9146

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