GENERAL INFO

Title: 000101858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1080.59769851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4134 3.8534 -6.4852 8.7398

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.9780 -149.2475 -159.8091 3.5848 -3.6526 11.6976

JOB |

Energies

Energy Value Units
SCF Done: -1080.59758559 Eh
Zero-point correction 0.474446 Eh
Thermal correction to Energy 0.497051 Eh
Thermal correction to Enthalpy 0.497995 Eh
Thermal correction to Gibbs Free Energy 0.424324 Eh
Sum of electronic and zero-point Energies -1080.123140 Eh
Sum of electronic and thermal Energies -1080.100535 Eh
Sum of electronic and thermal Enthalpies -1080.099590 Eh
Sum of electronic and thermal Free Energies -1080.173261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4708 4.2540 6.1893 8.7403

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1373 -151.0035 -158.6335 -3.9669 -3.0535 -12.5331

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