GENERAL INFO

Title: 000144778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 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: -996.291237638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8490 -1.0249 0.0883 2.1159

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3690 -123.8016 -132.1498 0.2059 -1.2125 -0.0667

JOB |

Energies

Energy Value Units
SCF Done: -996.291227141 Eh
Zero-point correction 0.314500 Eh
Thermal correction to Energy 0.335652 Eh
Thermal correction to Enthalpy 0.336597 Eh
Thermal correction to Gibbs Free Energy 0.260886 Eh
Sum of electronic and zero-point Energies -995.976727 Eh
Sum of electronic and thermal Energies -995.955575 Eh
Sum of electronic and thermal Enthalpies -995.954630 Eh
Sum of electronic and thermal Free Energies -996.030341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8377 -1.0473 0.0245 2.1154

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5646 -123.8977 -131.7147 -1.0774 -2.9087 -1.4562

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