GENERAL INFO

Title: 000187970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 N 1 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: -669.155534948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3362 -1.5223 1.4624 3.1487

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6296 -85.5287 -98.0856 3.8826 -0.9304 1.3934

JOB |

Energies

Energy Value Units
SCF Done: -669.155532228 Eh
Zero-point correction 0.208455 Eh
Thermal correction to Energy 0.220290 Eh
Thermal correction to Enthalpy 0.221235 Eh
Thermal correction to Gibbs Free Energy 0.170146 Eh
Sum of electronic and zero-point Energies -668.947077 Eh
Sum of electronic and thermal Energies -668.935242 Eh
Sum of electronic and thermal Enthalpies -668.934298 Eh
Sum of electronic and thermal Free Energies -668.985386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3530 -1.4149 -1.5414 3.1488

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9989 -85.4685 -98.3794 -4.1783 -1.3291 -0.9050

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