GENERAL INFO

Title: 000160333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -766.158057075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2888 -1.0190 0.0000 1.0591

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3271 -92.4465 -116.1685 5.8939 0.0004 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -766.158057335 Eh
Zero-point correction 0.220045 Eh
Thermal correction to Energy 0.232165 Eh
Thermal correction to Enthalpy 0.233109 Eh
Thermal correction to Gibbs Free Energy 0.182182 Eh
Sum of electronic and zero-point Energies -765.938013 Eh
Sum of electronic and thermal Energies -765.925892 Eh
Sum of electronic and thermal Enthalpies -765.924948 Eh
Sum of electronic and thermal Free Energies -765.975876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2884 -1.0191 0.0000 1.0591

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3075 -92.4508 -116.1685 5.8665 0.0004 0.0003

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