GENERAL INFO

Title: 000115860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89909
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: -673.719707427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5821 -0.2218 -0.5009 0.7993

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1381 -94.8070 -104.3129 -1.7224 -0.8311 -0.1381

JOB |

Energies

Energy Value Units
SCF Done: -673.719767168 Eh
Zero-point correction 0.285649 Eh
Thermal correction to Energy 0.299670 Eh
Thermal correction to Enthalpy 0.300614 Eh
Thermal correction to Gibbs Free Energy 0.245249 Eh
Sum of electronic and zero-point Energies -673.434119 Eh
Sum of electronic and thermal Energies -673.420097 Eh
Sum of electronic and thermal Enthalpies -673.419153 Eh
Sum of electronic and thermal Free Energies -673.474518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4739 0.4077 -0.4986 0.7996

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6728 -95.2668 -104.3060 0.2613 0.9689 0.2863

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