GENERAL INFO

Title: 000076911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 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: -843.627718638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0032 -1.7211 0.7924 1.8948

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6343 -101.5267 -112.8729 -0.0252 0.0032 0.4848

JOB |

Energies

Energy Value Units
SCF Done: -843.627716697 Eh
Zero-point correction 0.264093 Eh
Thermal correction to Energy 0.280278 Eh
Thermal correction to Enthalpy 0.281223 Eh
Thermal correction to Gibbs Free Energy 0.217252 Eh
Sum of electronic and zero-point Energies -843.363624 Eh
Sum of electronic and thermal Energies -843.347438 Eh
Sum of electronic and thermal Enthalpies -843.346494 Eh
Sum of electronic and thermal Free Energies -843.410465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.7591 0.7041 1.8948

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6344 -101.6870 -112.8350 -0.0008 0.0043 1.1255

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