GENERAL INFO

Title: 000027062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 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: -767.227265285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0883 -2.9099 -0.1455 2.9149

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8728 -107.6700 -113.9239 1.8000 0.3934 -0.8399

JOB |

Energies

Energy Value Units
SCF Done: -767.227271308 Eh
Zero-point correction 0.239922 Eh
Thermal correction to Energy 0.253260 Eh
Thermal correction to Enthalpy 0.254205 Eh
Thermal correction to Gibbs Free Energy 0.200262 Eh
Sum of electronic and zero-point Energies -766.987349 Eh
Sum of electronic and thermal Energies -766.974011 Eh
Sum of electronic and thermal Enthalpies -766.973067 Eh
Sum of electronic and thermal Free Energies -767.027009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0771 -2.9099 -0.1514 2.9148

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8872 -107.4497 -113.9283 1.8499 0.3547 -0.8198

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