GENERAL INFO

Title: 000053033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 O 3
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: -994.882901886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4029 0.4527 2.0376 2.1258

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8473 -111.5261 -145.4139 -9.6351 -3.6277 4.9354

JOB |

Energies

Energy Value Units
SCF Done: -994.882848155 Eh
Zero-point correction 0.282395 Eh
Thermal correction to Energy 0.299591 Eh
Thermal correction to Enthalpy 0.300536 Eh
Thermal correction to Gibbs Free Energy 0.238372 Eh
Sum of electronic and zero-point Energies -994.600453 Eh
Sum of electronic and thermal Energies -994.583257 Eh
Sum of electronic and thermal Enthalpies -994.582312 Eh
Sum of electronic and thermal Free Energies -994.644476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4051 -0.4727 -2.0326 2.1258

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5299 -111.8925 -145.4716 9.4505 3.5336 4.2841

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