GENERAL INFO

Title: 000251511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H30O4
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: -1155.69136711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5291 2.1798 -0.8499 2.3987

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7563 -159.8933 -144.6890 -9.8082 2.9679 0.6166

JOB |

Energies

Energy Value Units
SCF Done: -1155.69136419 Eh
Zero-point correction 0.466837 Eh
Thermal correction to Energy 0.495752 Eh
Thermal correction to Enthalpy 0.496696 Eh
Thermal correction to Gibbs Free Energy 0.406544 Eh
Sum of electronic and zero-point Energies -1155.224527 Eh
Sum of electronic and thermal Energies -1155.195613 Eh
Sum of electronic and thermal Enthalpies -1155.194668 Eh
Sum of electronic and thermal Free Energies -1155.284820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4034 0.3684 2.3349 2.3980

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9360 -147.8725 -155.9406 2.9002 11.0686 -6.0596

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