GENERAL INFO

Title: 000153368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 O 4
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: -995.113308023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6555 -3.7570 -2.3657 4.4879

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3525 -114.8535 -130.8222 13.8491 -9.6783 -1.6551

JOB |

Energies

Energy Value Units
SCF Done: -995.113306798 Eh
Zero-point correction 0.296452 Eh
Thermal correction to Energy 0.314797 Eh
Thermal correction to Enthalpy 0.315741 Eh
Thermal correction to Gibbs Free Energy 0.250591 Eh
Sum of electronic and zero-point Energies -994.816855 Eh
Sum of electronic and thermal Energies -994.798510 Eh
Sum of electronic and thermal Enthalpies -994.797566 Eh
Sum of electronic and thermal Free Energies -994.862716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6635 -3.7312 -2.4040 4.4879

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1637 -114.8421 -131.0577 14.5728 -9.4955 -1.2259

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