GENERAL INFO

Title: 000039055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 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: -673.724608220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1691 0.8742 1.0634 1.3869

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0638 -94.7260 -99.4741 2.6729 5.1520 2.2840

JOB |

Energies

Energy Value Units
SCF Done: -673.724608568 Eh
Zero-point correction 0.285230 Eh
Thermal correction to Energy 0.299442 Eh
Thermal correction to Enthalpy 0.300386 Eh
Thermal correction to Gibbs Free Energy 0.243917 Eh
Sum of electronic and zero-point Energies -673.439379 Eh
Sum of electronic and thermal Energies -673.425167 Eh
Sum of electronic and thermal Enthalpies -673.424222 Eh
Sum of electronic and thermal Free Energies -673.480691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1293 0.9493 1.0026 1.3867

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7717 -94.7877 -99.8618 3.0021 4.9390 1.6721

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