GENERAL INFO

Title: 000229463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H13NO
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: -898.710849951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3793 2.5755 -0.0729 2.6043

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9891 -126.7131 -127.8840 11.5410 3.5602 5.3512

JOB |

Energies

Energy Value Units
SCF Done: -898.710826354 Eh
Zero-point correction 0.266701 Eh
Thermal correction to Energy 0.283362 Eh
Thermal correction to Enthalpy 0.284306 Eh
Thermal correction to Gibbs Free Energy 0.220836 Eh
Sum of electronic and zero-point Energies -898.444126 Eh
Sum of electronic and thermal Energies -898.427465 Eh
Sum of electronic and thermal Enthalpies -898.426521 Eh
Sum of electronic and thermal Free Energies -898.489990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3587 -2.3426 1.0798 2.6043

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8348 -123.1927 -131.7754 -11.8421 1.1994 3.5301

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