GENERAL INFO

Title: 000119256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 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: -842.497385302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8031 -2.3261 -0.0003 2.9431

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9080 -100.9100 -123.6648 -11.1819 -0.0012 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -842.497386053 Eh
Zero-point correction 0.244674 Eh
Thermal correction to Energy 0.259633 Eh
Thermal correction to Enthalpy 0.260577 Eh
Thermal correction to Gibbs Free Energy 0.203237 Eh
Sum of electronic and zero-point Energies -842.252712 Eh
Sum of electronic and thermal Energies -842.237753 Eh
Sum of electronic and thermal Enthalpies -842.236809 Eh
Sum of electronic and thermal Free Energies -842.294150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7938 2.3333 0.0003 2.9431

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3667 -100.7740 -123.6648 11.0314 0.0013 0.0002

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