GENERAL INFO

Title: 000149915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80873
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: -972.623917477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1906 -0.8798 -0.0001 7.2442

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9291 -110.7097 -137.3407 -7.3889 0.0008 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -972.623918377 Eh
Zero-point correction 0.250657 Eh
Thermal correction to Energy 0.266605 Eh
Thermal correction to Enthalpy 0.267549 Eh
Thermal correction to Gibbs Free Energy 0.206764 Eh
Sum of electronic and zero-point Energies -972.373261 Eh
Sum of electronic and thermal Energies -972.357314 Eh
Sum of electronic and thermal Enthalpies -972.356370 Eh
Sum of electronic and thermal Free Energies -972.417155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1972 0.8240 0.0001 7.2442

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9802 -110.5714 -137.3408 6.8933 -0.0005 0.0019

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