GENERAL INFO

Title: 000063378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 N 2 O 1
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: -762.545688609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4565 1.8023 0.0027 2.3172

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1085 -111.0839 -99.4967 5.4691 -0.0298 -0.2428

JOB |

Energies

Energy Value Units
SCF Done: -762.545693179 Eh
Zero-point correction 0.231662 Eh
Thermal correction to Energy 0.246011 Eh
Thermal correction to Enthalpy 0.246955 Eh
Thermal correction to Gibbs Free Energy 0.188981 Eh
Sum of electronic and zero-point Energies -762.314032 Eh
Sum of electronic and thermal Energies -762.299683 Eh
Sum of electronic and thermal Enthalpies -762.298738 Eh
Sum of electronic and thermal Free Energies -762.356712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4727 1.7891 -0.0137 2.3173

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1009 -111.2616 -99.4992 -5.1005 0.0303 0.2856

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