GENERAL INFO

Title: 000069061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: -613.919559938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0270 1.4191 0.0000 1.4193

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7976 -73.3915 -94.0516 8.5758 0.0000 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -613.919558982 Eh
Zero-point correction 0.194820 Eh
Thermal correction to Energy 0.205674 Eh
Thermal correction to Enthalpy 0.206618 Eh
Thermal correction to Gibbs Free Energy 0.158440 Eh
Sum of electronic and zero-point Energies -613.724739 Eh
Sum of electronic and thermal Energies -613.713885 Eh
Sum of electronic and thermal Enthalpies -613.712941 Eh
Sum of electronic and thermal Free Energies -613.761119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0239 1.4192 0.0000 1.4194

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7567 -73.4306 -94.0516 -8.4955 0.0000 0.0003

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