GENERAL INFO

Title: 000284067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12O2
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: -766.378986841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0993 -1.6380 -0.2205 1.6558

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5092 -95.5105 -109.1640 -1.8102 -2.3090 2.0450

JOB |

Energies

Energy Value Units
SCF Done: -766.379025031 Eh
Zero-point correction 0.232357 Eh
Thermal correction to Energy 0.246803 Eh
Thermal correction to Enthalpy 0.247747 Eh
Thermal correction to Gibbs Free Energy 0.189745 Eh
Sum of electronic and zero-point Energies -766.146668 Eh
Sum of electronic and thermal Energies -766.132222 Eh
Sum of electronic and thermal Enthalpies -766.131278 Eh
Sum of electronic and thermal Free Energies -766.189280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1419 1.6495 0.0155 1.6556

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4592 -94.7592 -109.6061 2.3447 0.0361 -0.0707

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