GENERAL INFO

Title: 000273264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16NP
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: -938.161584618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4683 0.7356 -1.4858 2.2146

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0434 -100.8989 -100.4892 4.0537 -3.2699 2.0331

JOB |

Energies

Energy Value Units
SCF Done: -938.161550046 Eh
Zero-point correction 0.261281 Eh
Thermal correction to Energy 0.277123 Eh
Thermal correction to Enthalpy 0.278067 Eh
Thermal correction to Gibbs Free Energy 0.215948 Eh
Sum of electronic and zero-point Energies -937.900269 Eh
Sum of electronic and thermal Energies -937.884427 Eh
Sum of electronic and thermal Enthalpies -937.883483 Eh
Sum of electronic and thermal Free Energies -937.945602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3795 -0.6596 1.6012 2.2141

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6175 -100.6406 -100.9084 -2.8183 3.1721 2.0262

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