GENERAL INFO

Title: 000141749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -765.384007145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7623 1.1063 0.4735 2.1339

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2376 -88.0644 -99.8443 1.1936 3.1239 -0.1851

JOB |

Energies

Energy Value Units
SCF Done: -765.383993609 Eh
Zero-point correction 0.222647 Eh
Thermal correction to Energy 0.237344 Eh
Thermal correction to Enthalpy 0.238288 Eh
Thermal correction to Gibbs Free Energy 0.177824 Eh
Sum of electronic and zero-point Energies -765.161347 Eh
Sum of electronic and thermal Energies -765.146650 Eh
Sum of electronic and thermal Enthalpies -765.145706 Eh
Sum of electronic and thermal Free Energies -765.206170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7555 -1.0780 0.5577 2.1342

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4407 -88.3155 -99.8087 1.1625 -3.2526 -0.6461

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