GENERAL INFO

Title: 000235319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24O8
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: -1452.64899447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9841 2.4605 4.1673 6.9471

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0088 -180.0023 -168.4076 17.2073 6.9049 -16.0776

JOB |

Energies

Energy Value Units
SCF Done: -1452.64898031 Eh
Zero-point correction 0.422426 Eh
Thermal correction to Energy 0.451482 Eh
Thermal correction to Enthalpy 0.452427 Eh
Thermal correction to Gibbs Free Energy 0.361915 Eh
Sum of electronic and zero-point Energies -1452.226555 Eh
Sum of electronic and thermal Energies -1452.197498 Eh
Sum of electronic and thermal Enthalpies -1452.196554 Eh
Sum of electronic and thermal Free Energies -1452.287066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1881 2.1538 4.0875 6.9471

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.5634 -178.0642 -165.7600 16.0833 8.1646 -13.9753

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