GENERAL INFO

Title: 000194295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115529
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: -996.340612165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9818 -2.2748 -2.8499 4.1502

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6327 -127.8491 -131.7063 -8.6989 -7.4784 2.9636

JOB |

Energies

Energy Value Units
SCF Done: -996.340583332 Eh
Zero-point correction 0.316368 Eh
Thermal correction to Energy 0.336970 Eh
Thermal correction to Enthalpy 0.337915 Eh
Thermal correction to Gibbs Free Energy 0.263174 Eh
Sum of electronic and zero-point Energies -996.024216 Eh
Sum of electronic and thermal Energies -996.003613 Eh
Sum of electronic and thermal Enthalpies -996.002669 Eh
Sum of electronic and thermal Free Energies -996.077409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9041 2.6051 2.6089 4.1496

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5738 -125.9272 -132.7355 10.7763 5.6334 2.7494

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