GENERAL INFO

Title: 000184363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112781
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: -1118.60747776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2305 -2.7730 -2.8221 3.9632

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0480 -148.6631 -152.4424 -14.8865 -10.1769 3.1625

JOB |

Energies

Energy Value Units
SCF Done: -1118.60742707 Eh
Zero-point correction 0.474115 Eh
Thermal correction to Energy 0.500613 Eh
Thermal correction to Enthalpy 0.501557 Eh
Thermal correction to Gibbs Free Energy 0.415145 Eh
Sum of electronic and zero-point Energies -1118.133312 Eh
Sum of electronic and thermal Energies -1118.106814 Eh
Sum of electronic and thermal Enthalpies -1118.105870 Eh
Sum of electronic and thermal Free Energies -1118.192282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5133 3.0592 -2.4667 3.9632

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8156 -151.8045 -152.3996 -15.9780 9.2493 -2.0384

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