GENERAL INFO

Title: 000299176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188286
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: -692.387312312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4524 -4.0710 0.1804 4.3261

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1720 -75.8070 -106.2072 -8.7617 1.2527 -1.7614

JOB |

Energies

Energy Value Units
SCF Done: -692.387281014 Eh
Zero-point correction 0.249198 Eh
Thermal correction to Energy 0.263602 Eh
Thermal correction to Enthalpy 0.264546 Eh
Thermal correction to Gibbs Free Energy 0.207464 Eh
Sum of electronic and zero-point Energies -692.138083 Eh
Sum of electronic and thermal Energies -692.123679 Eh
Sum of electronic and thermal Enthalpies -692.122735 Eh
Sum of electronic and thermal Free Energies -692.179817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2499 -2.8556 0.0290 4.3263

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7395 -85.9726 -106.3330 8.6589 -0.0646 0.0290

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