GENERAL INFO

Title: 000257843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12O2
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: -804.358138722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0395 0.1279 -0.1759 2.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6518 -108.5500 -107.4233 0.9006 -3.1275 -7.5268

JOB |

Energies

Energy Value Units
SCF Done: -804.358130784 Eh
Zero-point correction 0.236995 Eh
Thermal correction to Energy 0.250776 Eh
Thermal correction to Enthalpy 0.251720 Eh
Thermal correction to Gibbs Free Energy 0.195079 Eh
Sum of electronic and zero-point Energies -804.121136 Eh
Sum of electronic and thermal Energies -804.107355 Eh
Sum of electronic and thermal Enthalpies -804.106411 Eh
Sum of electronic and thermal Free Energies -804.163052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0470 -0.1261 -0.0127 2.0509

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8584 -100.8158 -115.4270 -2.5311 0.9074 1.4504

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