GENERAL INFO

Title: 000273034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170819
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: -995.132801962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9595 0.5495 2.8529 4.1472

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0371 -106.6602 -136.6203 -3.5638 8.9156 6.4661

JOB |

Energies

Energy Value Units
SCF Done: -995.132802338 Eh
Zero-point correction 0.293212 Eh
Thermal correction to Energy 0.313465 Eh
Thermal correction to Enthalpy 0.314409 Eh
Thermal correction to Gibbs Free Energy 0.243479 Eh
Sum of electronic and zero-point Energies -994.839591 Eh
Sum of electronic and thermal Energies -994.819337 Eh
Sum of electronic and thermal Enthalpies -994.818393 Eh
Sum of electronic and thermal Free Energies -994.889323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9968 -0.7001 -2.7799 4.1471

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4346 -106.3124 -136.6587 3.2237 -9.7735 5.0775

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