GENERAL INFO

Title: 000222168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130138
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: -995.127765251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0004 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8185 -139.2129 -114.2039 6.1041 -0.0023 0.0098

JOB |

Energies

Energy Value Units
SCF Done: -995.127764540 Eh
Zero-point correction 0.293057 Eh
Thermal correction to Energy 0.311638 Eh
Thermal correction to Enthalpy 0.312582 Eh
Thermal correction to Gibbs Free Energy 0.241584 Eh
Sum of electronic and zero-point Energies -994.834708 Eh
Sum of electronic and thermal Energies -994.816127 Eh
Sum of electronic and thermal Enthalpies -994.815182 Eh
Sum of electronic and thermal Free Energies -994.886180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0004 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8376 -139.1939 -114.2039 6.1868 -0.0006 0.0020

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