GENERAL INFO

Title: 000181303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 N 1 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -820.831065914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7062 2.5781 0.0016 3.7376

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3916 -79.5047 -108.6240 8.7336 -0.0119 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -820.831059505 Eh
Zero-point correction 0.241712 Eh
Thermal correction to Energy 0.255344 Eh
Thermal correction to Enthalpy 0.256288 Eh
Thermal correction to Gibbs Free Energy 0.201256 Eh
Sum of electronic and zero-point Energies -820.589347 Eh
Sum of electronic and thermal Energies -820.575716 Eh
Sum of electronic and thermal Enthalpies -820.574772 Eh
Sum of electronic and thermal Free Energies -820.629803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9726 -2.3956 0.0005 3.8178

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7246 -80.0465 -108.6237 7.6825 0.0125 -0.0020

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