GENERAL INFO

Title: 000002201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 O 2
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: -727.121569790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -1.1465 -1.2701 1.7110

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1593 -82.7271 -108.3950 -0.0042 0.0020 -6.7019

JOB |

Energies

Energy Value Units
SCF Done: -727.121572321 Eh
Zero-point correction 0.203900 Eh
Thermal correction to Energy 0.215901 Eh
Thermal correction to Enthalpy 0.216845 Eh
Thermal correction to Gibbs Free Energy 0.165719 Eh
Sum of electronic and zero-point Energies -726.917672 Eh
Sum of electronic and thermal Energies -726.905671 Eh
Sum of electronic and thermal Enthalpies -726.904727 Eh
Sum of electronic and thermal Free Energies -726.955853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.1265 1.2879 1.7110

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1595 -82.3569 -108.6343 0.0034 0.0035 6.2172

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