GENERAL INFO

Title: 000281265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175969
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: -692.403640178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3139 -1.0967 -0.4985 1.7826

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5583 -96.5676 -106.0458 -7.4619 0.2161 -7.4505

JOB |

Energies

Energy Value Units
SCF Done: -692.403633189 Eh
Zero-point correction 0.251276 Eh
Thermal correction to Energy 0.264939 Eh
Thermal correction to Enthalpy 0.265883 Eh
Thermal correction to Gibbs Free Energy 0.210770 Eh
Sum of electronic and zero-point Energies -692.152357 Eh
Sum of electronic and thermal Energies -692.138695 Eh
Sum of electronic and thermal Enthalpies -692.137750 Eh
Sum of electronic and thermal Free Energies -692.192863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3529 -1.0465 -0.5020 1.7826

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1017 -95.6672 -106.1284 -7.6730 -0.1280 -7.3050

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