GENERAL INFO

Title: 000154510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 11 N 1 O 2
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: -972.645681808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2830 -0.6311 0.0015 7.3103

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2144 -112.0434 -137.2206 -4.5741 0.0088 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -972.645684301 Eh
Zero-point correction 0.251804 Eh
Thermal correction to Energy 0.267500 Eh
Thermal correction to Enthalpy 0.268444 Eh
Thermal correction to Gibbs Free Energy 0.208746 Eh
Sum of electronic and zero-point Energies -972.393880 Eh
Sum of electronic and thermal Energies -972.378185 Eh
Sum of electronic and thermal Enthalpies -972.377241 Eh
Sum of electronic and thermal Free Energies -972.436939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2847 0.6113 0.0015 7.3103

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0854 -112.0045 -137.2205 -4.3259 -0.0085 -0.0028

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