GENERAL INFO

Title: 000265875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12O3
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: -765.369412997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2033 -2.0408 0.1064 2.0536

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8189 -108.4202 -100.8791 -1.4732 4.8629 -3.9592

JOB |

Energies

Energy Value Units
SCF Done: -765.369408627 Eh
Zero-point correction 0.219987 Eh
Thermal correction to Energy 0.235846 Eh
Thermal correction to Enthalpy 0.236790 Eh
Thermal correction to Gibbs Free Energy 0.174571 Eh
Sum of electronic and zero-point Energies -765.149422 Eh
Sum of electronic and thermal Energies -765.133562 Eh
Sum of electronic and thermal Enthalpies -765.132618 Eh
Sum of electronic and thermal Free Energies -765.194838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1704 1.8586 0.8565 2.0536

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8773 -110.2458 -99.0478 -0.4197 -5.5359 0.3551

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