GENERAL INFO

Title: 000179437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110095
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: -842.501853540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0997 -1.3506 0.6957 1.5226

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2979 -102.5690 -119.2395 -7.6343 4.7758 6.8484

JOB |

Energies

Energy Value Units
SCF Done: -842.501855587 Eh
Zero-point correction 0.244780 Eh
Thermal correction to Energy 0.259731 Eh
Thermal correction to Enthalpy 0.260675 Eh
Thermal correction to Gibbs Free Energy 0.201477 Eh
Sum of electronic and zero-point Energies -842.257075 Eh
Sum of electronic and thermal Energies -842.242125 Eh
Sum of electronic and thermal Enthalpies -842.241180 Eh
Sum of electronic and thermal Free Energies -842.300379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0968 1.3311 -0.7329 1.5226

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2364 -102.1639 -119.5991 7.2975 -4.8607 6.3616

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