GENERAL INFO

Title: 000266197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28O4
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: -1154.57109614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0127 -1.6222 0.5737 1.7207

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1161 -161.6800 -151.4707 13.0992 16.6381 -4.0315

JOB |

Energies

Energy Value Units
SCF Done: -1154.57111026 Eh
Zero-point correction 0.452951 Eh
Thermal correction to Energy 0.477192 Eh
Thermal correction to Enthalpy 0.478136 Eh
Thermal correction to Gibbs Free Energy 0.396925 Eh
Sum of electronic and zero-point Energies -1154.118159 Eh
Sum of electronic and thermal Energies -1154.093919 Eh
Sum of electronic and thermal Enthalpies -1154.092974 Eh
Sum of electronic and thermal Free Energies -1154.174185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0216 1.5756 0.6927 1.7213

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5273 -152.6304 -160.0657 2.1180 -21.0049 -5.9684

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