GENERAL INFO

Title: 000114739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108911
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: -996.337994851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1739 0.7040 3.6645 5.5987

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9976 -132.2094 -120.0272 -6.3452 25.5906 -3.1545

JOB |

Energies

Energy Value Units
SCF Done: -996.337854128 Eh
Zero-point correction 0.317522 Eh
Thermal correction to Energy 0.337321 Eh
Thermal correction to Enthalpy 0.338266 Eh
Thermal correction to Gibbs Free Energy 0.265212 Eh
Sum of electronic and zero-point Energies -996.020332 Eh
Sum of electronic and thermal Energies -996.000533 Eh
Sum of electronic and thermal Enthalpies -995.999589 Eh
Sum of electronic and thermal Free Energies -996.072642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1995 2.9140 3.5514 5.5983

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0312 -120.9052 -127.9984 17.3088 2.9015 -18.7536

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