GENERAL INFO

Title: 000044461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28729
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: -994.910675142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1386 -0.6904 -1.8663 2.2927

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3131 -116.8437 -144.3218 -4.5914 -12.8270 -4.1913

JOB |

Energies

Energy Value Units
SCF Done: -994.910652217 Eh
Zero-point correction 0.283945 Eh
Thermal correction to Energy 0.300711 Eh
Thermal correction to Enthalpy 0.301656 Eh
Thermal correction to Gibbs Free Energy 0.240409 Eh
Sum of electronic and zero-point Energies -994.626707 Eh
Sum of electronic and thermal Energies -994.609941 Eh
Sum of electronic and thermal Enthalpies -994.608997 Eh
Sum of electronic and thermal Free Energies -994.670244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1393 0.7167 -1.8561 2.2928

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9740 -117.0148 -144.1331 -4.6054 12.5444 4.5656

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