GENERAL INFO

Title: 000097154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -724.517768345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7433 3.3307 -0.0007 4.3150

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3325 -89.1763 -105.6343 17.7411 -0.0050 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -724.517769850 Eh
Zero-point correction 0.227628 Eh
Thermal correction to Energy 0.241437 Eh
Thermal correction to Enthalpy 0.242382 Eh
Thermal correction to Gibbs Free Energy 0.186726 Eh
Sum of electronic and zero-point Energies -724.290141 Eh
Sum of electronic and thermal Energies -724.276332 Eh
Sum of electronic and thermal Enthalpies -724.275388 Eh
Sum of electronic and thermal Free Energies -724.331044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7620 3.3152 -0.0007 4.3150

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9386 -89.2939 -105.6344 17.1625 -0.0047 -0.0017

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