GENERAL INFO

Title: 000043809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 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: -596.421204878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4072 0.0000 -0.0001 0.4072

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4549 -80.5870 -93.7813 0.0004 0.0005 -1.0222

JOB |

Energies

Energy Value Units
SCF Done: -596.421204159 Eh
Zero-point correction 0.252347 Eh
Thermal correction to Energy 0.264429 Eh
Thermal correction to Enthalpy 0.265373 Eh
Thermal correction to Gibbs Free Energy 0.213734 Eh
Sum of electronic and zero-point Energies -596.168857 Eh
Sum of electronic and thermal Energies -596.156775 Eh
Sum of electronic and thermal Enthalpies -596.155831 Eh
Sum of electronic and thermal Free Energies -596.207470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4072 0.0000 0.0000 0.4072

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3634 -80.5800 -93.7883 -0.0003 0.0001 0.9757

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