GENERAL INFO

Title: 000031224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20414
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: -844.824562879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9244 1.4857 1.0989 2.0663

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3595 -119.4524 -107.8607 -4.0063 3.3289 -3.2842

JOB |

Energies

Energy Value Units
SCF Done: -844.824592600 Eh
Zero-point correction 0.285702 Eh
Thermal correction to Energy 0.303626 Eh
Thermal correction to Enthalpy 0.304571 Eh
Thermal correction to Gibbs Free Energy 0.235760 Eh
Sum of electronic and zero-point Energies -844.538891 Eh
Sum of electronic and thermal Energies -844.520966 Eh
Sum of electronic and thermal Enthalpies -844.520022 Eh
Sum of electronic and thermal Free Energies -844.588833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9789 -0.9699 1.5399 2.0664

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1969 -115.9384 -111.4602 -4.2433 -2.2568 6.3921

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