GENERAL INFO

Title: 000079529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -692.416113455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.2563 0.0000 4.2563

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8772 -100.7438 -103.7659 0.0001 0.0000 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -692.416113455 Eh
Zero-point correction 0.249849 Eh
Thermal correction to Energy 0.263667 Eh
Thermal correction to Enthalpy 0.264612 Eh
Thermal correction to Gibbs Free Energy 0.209912 Eh
Sum of electronic and zero-point Energies -692.166264 Eh
Sum of electronic and thermal Energies -692.152446 Eh
Sum of electronic and thermal Enthalpies -692.151502 Eh
Sum of electronic and thermal Free Energies -692.206201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.2563 0.0000 4.2563

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8772 -101.2728 -103.7659 0.0000 0.0000 0.0037

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