GENERAL INFO

Title: 000297176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13NO
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: -860.569459317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7710 0.3933 -3.1236 4.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6850 -114.9491 -117.7155 0.8947 -3.7874 4.0592

JOB |

Energies

Energy Value Units
SCF Done: -860.569428994 Eh
Zero-point correction 0.259862 Eh
Thermal correction to Energy 0.275503 Eh
Thermal correction to Enthalpy 0.276447 Eh
Thermal correction to Gibbs Free Energy 0.216363 Eh
Sum of electronic and zero-point Energies -860.309567 Eh
Sum of electronic and thermal Energies -860.293926 Eh
Sum of electronic and thermal Enthalpies -860.292982 Eh
Sum of electronic and thermal Free Energies -860.353066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6877 -0.4259 -3.1912 4.1939

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1177 -113.6297 -118.6709 -1.6130 -3.6602 4.0804

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