GENERAL INFO

Title: 000008569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 O 4
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: -840.498454121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1695 5.0988 -3.2340 6.1501

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6881 -97.5336 -99.8605 4.7782 -1.6149 1.4461

JOB |

Energies

Energy Value Units
SCF Done: -840.498470799 Eh
Zero-point correction 0.225236 Eh
Thermal correction to Energy 0.241580 Eh
Thermal correction to Enthalpy 0.242524 Eh
Thermal correction to Gibbs Free Energy 0.180728 Eh
Sum of electronic and zero-point Energies -840.273234 Eh
Sum of electronic and thermal Energies -840.256891 Eh
Sum of electronic and thermal Enthalpies -840.255947 Eh
Sum of electronic and thermal Free Energies -840.317743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6322 -5.8081 1.1950 6.1503

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7698 -98.4764 -98.3592 -6.7313 1.0413 0.9183

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