GENERAL INFO

Title: 000222804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H30O4
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: -1117.65636654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2824 0.8089 1.5713 1.7896

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.9572 -150.8792 -150.2476 -7.9286 13.9614 1.4107

JOB |

Energies

Energy Value Units
SCF Done: -1117.65635427 Eh
Zero-point correction 0.470332 Eh
Thermal correction to Energy 0.494460 Eh
Thermal correction to Enthalpy 0.495405 Eh
Thermal correction to Gibbs Free Energy 0.418630 Eh
Sum of electronic and zero-point Energies -1117.186023 Eh
Sum of electronic and thermal Energies -1117.161894 Eh
Sum of electronic and thermal Enthalpies -1117.160950 Eh
Sum of electronic and thermal Free Energies -1117.237725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2615 0.8429 1.5569 1.7896

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.7624 -150.6881 -150.5984 -7.2021 15.0624 1.4959

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