GENERAL INFO

Title: 000087522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55849
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: -996.333128295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0564 0.1278 0.0018 0.1397

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4994 -137.7621 -114.4467 0.1401 0.0015 -0.0296

JOB |

Energies

Energy Value Units
SCF Done: -996.333124606 Eh
Zero-point correction 0.313265 Eh
Thermal correction to Energy 0.332754 Eh
Thermal correction to Enthalpy 0.333698 Eh
Thermal correction to Gibbs Free Energy 0.258682 Eh
Sum of electronic and zero-point Energies -996.019859 Eh
Sum of electronic and thermal Energies -996.000371 Eh
Sum of electronic and thermal Enthalpies -995.999427 Eh
Sum of electronic and thermal Free Energies -996.074443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0557 0.1281 0.0028 0.1397

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5027 -137.7556 -114.4485 0.4745 0.0095 -0.2102

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