GENERAL INFO

Title: 000274351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O
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: -692.364996069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8250 3.7217 -0.0004 4.1451

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4630 -115.8795 -87.9382 11.3925 0.0149 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -692.364988472 Eh
Zero-point correction 0.246203 Eh
Thermal correction to Energy 0.259928 Eh
Thermal correction to Enthalpy 0.260872 Eh
Thermal correction to Gibbs Free Energy 0.205036 Eh
Sum of electronic and zero-point Energies -692.118785 Eh
Sum of electronic and thermal Energies -692.105061 Eh
Sum of electronic and thermal Enthalpies -692.104117 Eh
Sum of electronic and thermal Free Energies -692.159952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7182 -3.7722 0.0005 4.1451

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8086 -115.9375 -87.9386 10.5792 -0.0173 0.0062

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