GENERAL INFO

Title: 000275898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12O
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: -691.213797522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1117 -3.3667 1.3416 3.6258

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2364 -99.4353 -95.5201 -5.4660 0.6513 1.7425

JOB |

Energies

Energy Value Units
SCF Done: -691.213800373 Eh
Zero-point correction 0.230389 Eh
Thermal correction to Energy 0.242238 Eh
Thermal correction to Enthalpy 0.243182 Eh
Thermal correction to Gibbs Free Energy 0.192389 Eh
Sum of electronic and zero-point Energies -690.983411 Eh
Sum of electronic and thermal Energies -690.971562 Eh
Sum of electronic and thermal Enthalpies -690.970618 Eh
Sum of electronic and thermal Free Energies -691.021412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0887 -3.3640 1.3499 3.6258

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1771 -99.4168 -95.5667 -5.4028 0.6250 1.8085

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