GENERAL INFO

Title: 000161550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101626
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: -726.137037839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4453 -2.2697 -0.0006 6.8332

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3601 -82.8711 -94.5416 -13.2446 -0.0024 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -726.137028490 Eh
Zero-point correction 0.194343 Eh
Thermal correction to Energy 0.206897 Eh
Thermal correction to Enthalpy 0.207841 Eh
Thermal correction to Gibbs Free Energy 0.155786 Eh
Sum of electronic and zero-point Energies -725.942685 Eh
Sum of electronic and thermal Energies -725.930132 Eh
Sum of electronic and thermal Enthalpies -725.929187 Eh
Sum of electronic and thermal Free Energies -725.981242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3416 2.5447 -0.0006 6.8331

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2111 -84.1064 -94.5411 -14.0316 0.0029 0.0005

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