GENERAL INFO

Title: 000164480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -726.092034770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8222 -4.8225 -1.0465 6.2419

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1198 -94.6152 -91.3958 -6.8251 -0.2728 -3.5901

JOB |

Energies

Energy Value Units
SCF Done: -726.092038430 Eh
Zero-point correction 0.194335 Eh
Thermal correction to Energy 0.207380 Eh
Thermal correction to Enthalpy 0.208324 Eh
Thermal correction to Gibbs Free Energy 0.155260 Eh
Sum of electronic and zero-point Energies -725.897704 Eh
Sum of electronic and thermal Energies -725.884658 Eh
Sum of electronic and thermal Enthalpies -725.883714 Eh
Sum of electronic and thermal Free Energies -725.936779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8821 4.7472 1.1639 6.2419

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6214 -94.0873 -91.5693 6.4373 0.3529 -3.7278

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