GENERAL INFO

Title: 000285943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H14O2
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: -957.827701130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7296 5.4771 1.1776 5.6496

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7680 -134.8330 -132.3949 7.3314 0.0217 -2.5618

JOB |

Energies

Energy Value Units
SCF Done: -957.827683942 Eh
Zero-point correction 0.282797 Eh
Thermal correction to Energy 0.300608 Eh
Thermal correction to Enthalpy 0.301552 Eh
Thermal correction to Gibbs Free Energy 0.234674 Eh
Sum of electronic and zero-point Energies -957.544887 Eh
Sum of electronic and thermal Energies -957.527076 Eh
Sum of electronic and thermal Enthalpies -957.526132 Eh
Sum of electronic and thermal Free Energies -957.593010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0882 5.6423 -0.2803 5.6500

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2442 -132.8401 -131.6492 -10.1970 -0.0074 1.2927

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