GENERAL INFO

Title: 000075229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -536.604820151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7789 0.7500 0.0001 3.8526

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1102 -61.3009 -77.8143 4.3875 0.0016 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -536.604807022 Eh
Zero-point correction 0.160725 Eh
Thermal correction to Energy 0.169696 Eh
Thermal correction to Enthalpy 0.170640 Eh
Thermal correction to Gibbs Free Energy 0.126615 Eh
Sum of electronic and zero-point Energies -536.444082 Eh
Sum of electronic and thermal Energies -536.435111 Eh
Sum of electronic and thermal Enthalpies -536.434167 Eh
Sum of electronic and thermal Free Energies -536.478192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8247 0.4660 -0.0001 3.8530

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4550 -60.7392 -77.8132 -2.7677 0.0015 0.0000

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