GENERAL INFO

Title: 000178034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -800.618201865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7413 4.7315 -0.0906 5.0425

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2149 -102.6935 -116.2424 -10.8652 -0.0856 -0.9223

JOB |

Energies

Energy Value Units
SCF Done: -800.618196627 Eh
Zero-point correction 0.240788 Eh
Thermal correction to Energy 0.255041 Eh
Thermal correction to Enthalpy 0.255985 Eh
Thermal correction to Gibbs Free Energy 0.200011 Eh
Sum of electronic and zero-point Energies -800.377409 Eh
Sum of electronic and thermal Energies -800.363156 Eh
Sum of electronic and thermal Enthalpies -800.362212 Eh
Sum of electronic and thermal Free Energies -800.418185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7277 -4.7374 -0.0008 5.0426

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1361 -103.0036 -116.2728 10.8649 0.2485 -0.7115

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