GENERAL INFO

Title: 000096904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 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: -844.894970246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4158 -0.3590 1.4495 1.5501

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8960 -104.9355 -125.4166 -1.0349 9.5634 -3.0971

JOB |

Energies

Energy Value Units
SCF Done: -844.894931389 Eh
Zero-point correction 0.288315 Eh
Thermal correction to Energy 0.305287 Eh
Thermal correction to Enthalpy 0.306231 Eh
Thermal correction to Gibbs Free Energy 0.240319 Eh
Sum of electronic and zero-point Energies -844.606616 Eh
Sum of electronic and thermal Energies -844.589644 Eh
Sum of electronic and thermal Enthalpies -844.588700 Eh
Sum of electronic and thermal Free Energies -844.654612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4040 -0.5720 -1.3828 1.5500

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2029 -104.4108 -125.8365 2.3452 9.0439 0.1594

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