GENERAL INFO

Title: 000224007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H32O4
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: -1156.92216090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1256 2.8687 -4.7034 7.5248

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8658 -155.8595 -167.5402 -2.8690 13.0972 0.3835

JOB |

Energies

Energy Value Units
SCF Done: -1156.92209281 Eh
Zero-point correction 0.498372 Eh
Thermal correction to Energy 0.524188 Eh
Thermal correction to Enthalpy 0.525132 Eh
Thermal correction to Gibbs Free Energy 0.440811 Eh
Sum of electronic and zero-point Energies -1156.423721 Eh
Sum of electronic and thermal Energies -1156.397905 Eh
Sum of electronic and thermal Enthalpies -1156.396961 Eh
Sum of electronic and thermal Free Energies -1156.481282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0780 4.7436 2.8877 7.5251

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9447 -158.1694 -164.8974 9.0129 10.7101 -4.9308

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