GENERAL INFO

Title: 000299222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16O4
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: -995.174618192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6332 -1.5332 4.8527 5.1283

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2997 -119.7803 -138.5623 -1.0980 -7.5562 1.2559

JOB |

Energies

Energy Value Units
SCF Done: -995.174589816 Eh
Zero-point correction 0.293483 Eh
Thermal correction to Energy 0.313516 Eh
Thermal correction to Enthalpy 0.314461 Eh
Thermal correction to Gibbs Free Energy 0.243562 Eh
Sum of electronic and zero-point Energies -994.881107 Eh
Sum of electronic and thermal Energies -994.861073 Eh
Sum of electronic and thermal Enthalpies -994.860129 Eh
Sum of electronic and thermal Free Energies -994.931027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0266 2.6243 4.4058 5.1283

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1000 -123.2576 -130.5614 -8.6312 -7.1451 -8.0640

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