GENERAL INFO

Title: 000184421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 N 1 O 3
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: -974.079374087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9003 -0.2906 -0.8690 1.2845

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6508 -110.3370 -134.7044 -1.7071 -7.1456 -6.1654

JOB |

Energies

Energy Value Units
SCF Done: -974.079327366 Eh
Zero-point correction 0.284394 Eh
Thermal correction to Energy 0.303442 Eh
Thermal correction to Enthalpy 0.304387 Eh
Thermal correction to Gibbs Free Energy 0.234919 Eh
Sum of electronic and zero-point Energies -973.794933 Eh
Sum of electronic and thermal Energies -973.775885 Eh
Sum of electronic and thermal Enthalpies -973.774941 Eh
Sum of electronic and thermal Free Energies -973.844408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8694 -0.3382 -0.8829 1.2844

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3406 -110.1047 -135.1332 -0.8691 -6.4965 -5.8575

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