GENERAL INFO

Title: 000256729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H32O3
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: -1081.77573004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9518 -5.0232 1.1978 5.5205

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2282 -161.7578 -151.3019 17.1764 8.5522 5.9450

JOB |

Energies

Energy Value Units
SCF Done: -1081.77573029 Eh
Zero-point correction 0.494190 Eh
Thermal correction to Energy 0.518760 Eh
Thermal correction to Enthalpy 0.519704 Eh
Thermal correction to Gibbs Free Energy 0.440113 Eh
Sum of electronic and zero-point Energies -1081.281540 Eh
Sum of electronic and thermal Energies -1081.256971 Eh
Sum of electronic and thermal Enthalpies -1081.256026 Eh
Sum of electronic and thermal Free Energies -1081.335618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9139 5.0534 1.1294 5.5204

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9931 -162.3471 -151.4753 17.6950 -8.8497 -5.7943

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