GENERAL INFO

Title: 000068464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43489
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: -727.091687671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4210 4.9912 0.0009 5.1895

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7367 -105.3244 -94.2022 8.5514 -0.0028 0.0143

JOB |

Energies

Energy Value Units
SCF Done: -727.091684896 Eh
Zero-point correction 0.202642 Eh
Thermal correction to Energy 0.214874 Eh
Thermal correction to Enthalpy 0.215818 Eh
Thermal correction to Gibbs Free Energy 0.163151 Eh
Sum of electronic and zero-point Energies -726.889042 Eh
Sum of electronic and thermal Energies -726.876811 Eh
Sum of electronic and thermal Enthalpies -726.875866 Eh
Sum of electronic and thermal Free Energies -726.928534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4838 -4.9729 0.0045 5.1895

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4805 -105.4518 -94.2024 -8.2521 0.0104 0.0274

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