GENERAL INFO

Title: 000016679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 O 1
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: -651.950634607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -3.3205 -0.8158 3.4193

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6220 -88.0789 -98.0641 0.0010 0.0013 -4.3153

JOB |

Energies

Energy Value Units
SCF Done: -651.950639827 Eh
Zero-point correction 0.200810 Eh
Thermal correction to Energy 0.212244 Eh
Thermal correction to Enthalpy 0.213189 Eh
Thermal correction to Gibbs Free Energy 0.162614 Eh
Sum of electronic and zero-point Energies -651.749830 Eh
Sum of electronic and thermal Energies -651.738395 Eh
Sum of electronic and thermal Enthalpies -651.737451 Eh
Sum of electronic and thermal Free Energies -651.788025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 3.2687 -1.0035 3.4192

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6216 -87.3621 -98.6969 -0.0001 -0.0001 3.9642

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