GENERAL INFO

Title: 000288136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184384
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: -692.367648106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1954 2.3242 -2.0490 3.1046

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1343 -96.6416 -100.3250 -1.0273 2.2744 2.1112

JOB |

Energies

Energy Value Units
SCF Done: -692.367631534 Eh
Zero-point correction 0.249152 Eh
Thermal correction to Energy 0.263271 Eh
Thermal correction to Enthalpy 0.264215 Eh
Thermal correction to Gibbs Free Energy 0.205660 Eh
Sum of electronic and zero-point Energies -692.118479 Eh
Sum of electronic and thermal Energies -692.104361 Eh
Sum of electronic and thermal Enthalpies -692.103417 Eh
Sum of electronic and thermal Free Energies -692.161971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2874 -2.8915 -1.0937 3.1047

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2950 -100.8832 -95.9034 2.8358 -0.2103 0.0988

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