GENERAL INFO

Title: 000010087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7866
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: -764.203457724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0232 -0.6891 2.7287 2.8145

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1424 -89.4539 -100.9780 0.1654 -0.1449 2.5932

JOB |

Energies

Energy Value Units
SCF Done: -764.203446349 Eh
Zero-point correction 0.201372 Eh
Thermal correction to Energy 0.214851 Eh
Thermal correction to Enthalpy 0.215795 Eh
Thermal correction to Gibbs Free Energy 0.160211 Eh
Sum of electronic and zero-point Energies -764.002074 Eh
Sum of electronic and thermal Energies -763.988596 Eh
Sum of electronic and thermal Enthalpies -763.987651 Eh
Sum of electronic and thermal Free Energies -764.043235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0434 -0.7545 2.7111 2.8145

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1459 -89.4992 -100.9047 0.1493 0.0878 2.7245

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