GENERAL INFO

Title: 000296681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189560
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: -692.375423054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6079 -0.3148 2.9833 3.0608

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2265 -101.2126 -99.7318 2.9859 0.6061 2.9098

JOB |

Energies

Energy Value Units
SCF Done: -692.375418376 Eh
Zero-point correction 0.247220 Eh
Thermal correction to Energy 0.262217 Eh
Thermal correction to Enthalpy 0.263162 Eh
Thermal correction to Gibbs Free Energy 0.203800 Eh
Sum of electronic and zero-point Energies -692.128198 Eh
Sum of electronic and thermal Energies -692.113201 Eh
Sum of electronic and thermal Enthalpies -692.112257 Eh
Sum of electronic and thermal Free Energies -692.171618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8658 -2.2218 1.9189 3.0607

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9322 -97.0582 -103.6494 2.3576 0.4883 -0.0587

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