GENERAL INFO

Title: 000288844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183813
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: -692.370933220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0598 1.7504 2.1868 3.4769

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1653 -100.5713 -95.0597 8.2955 9.3290 4.6980

JOB |

Energies

Energy Value Units
SCF Done: -692.370947823 Eh
Zero-point correction 0.249003 Eh
Thermal correction to Energy 0.263304 Eh
Thermal correction to Enthalpy 0.264248 Eh
Thermal correction to Gibbs Free Energy 0.205461 Eh
Sum of electronic and zero-point Energies -692.121945 Eh
Sum of electronic and thermal Energies -692.107644 Eh
Sum of electronic and thermal Enthalpies -692.106700 Eh
Sum of electronic and thermal Free Energies -692.165487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0328 -2.7845 0.4501 3.4768

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5873 -92.2648 -103.5618 -11.9652 1.6302 1.3994

Report data Creative Commons License
This HTML file Creative Commons License