GENERAL INFO

Title: 000101386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: -764.206704193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1639 -1.3298 -1.5893 2.3767

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8863 -99.6178 -97.2990 9.2645 -3.4702 0.0382

JOB |

Energies

Energy Value Units
SCF Done: -764.206696966 Eh
Zero-point correction 0.201373 Eh
Thermal correction to Energy 0.215273 Eh
Thermal correction to Enthalpy 0.216218 Eh
Thermal correction to Gibbs Free Energy 0.159260 Eh
Sum of electronic and zero-point Energies -764.005324 Eh
Sum of electronic and thermal Energies -763.991424 Eh
Sum of electronic and thermal Enthalpies -763.990479 Eh
Sum of electronic and thermal Free Energies -764.047437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1985 -1.4178 1.4839 2.3767

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9633 -100.1801 -98.0500 -8.3874 -2.5266 -0.4917

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