GENERAL INFO

Title: 000008351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -520.300024418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1187 -0.8414 -0.0004 0.8498

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6080 -67.2315 -83.6716 -0.0214 -0.0033 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -520.300037257 Eh
Zero-point correction 0.236141 Eh
Thermal correction to Energy 0.247988 Eh
Thermal correction to Enthalpy 0.248932 Eh
Thermal correction to Gibbs Free Energy 0.199221 Eh
Sum of electronic and zero-point Energies -520.063896 Eh
Sum of electronic and thermal Energies -520.052049 Eh
Sum of electronic and thermal Enthalpies -520.051105 Eh
Sum of electronic and thermal Free Energies -520.100816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0940 0.8445 -0.0005 0.8497

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6126 -67.2271 -83.6717 -0.3893 0.0042 0.0023

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