GENERAL INFO

Title: 000114974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93981
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: -692.401728790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0741 -2.1901 -0.1114 2.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0377 -96.8188 -103.1831 -3.8526 1.0602 2.6278

JOB |

Energies

Energy Value Units
SCF Done: -692.401729341 Eh
Zero-point correction 0.250399 Eh
Thermal correction to Energy 0.264539 Eh
Thermal correction to Enthalpy 0.265483 Eh
Thermal correction to Gibbs Free Energy 0.209426 Eh
Sum of electronic and zero-point Energies -692.151330 Eh
Sum of electronic and thermal Energies -692.137190 Eh
Sum of electronic and thermal Enthalpies -692.136246 Eh
Sum of electronic and thermal Free Energies -692.192303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2514 -2.0928 0.1193 2.4414

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7998 -95.9224 -103.1671 4.6006 1.6457 -2.3475

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