GENERAL INFO

Title: 000180396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 O 2
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: -1005.41489964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3983 -0.0513 0.1512 0.4291

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0530 -151.5745 -140.0299 -1.8083 6.7619 -3.5432

JOB |

Energies

Energy Value Units
SCF Done: -1005.41489255 Eh
Zero-point correction 0.464716 Eh
Thermal correction to Energy 0.489195 Eh
Thermal correction to Enthalpy 0.490139 Eh
Thermal correction to Gibbs Free Energy 0.407045 Eh
Sum of electronic and zero-point Energies -1004.950176 Eh
Sum of electronic and thermal Energies -1004.925698 Eh
Sum of electronic and thermal Enthalpies -1004.924754 Eh
Sum of electronic and thermal Free Energies -1005.007848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3995 -0.1472 -0.0509 0.4288

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0673 -140.5738 -151.1496 6.5026 2.5910 4.1197

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