GENERAL INFO

Title: 000140052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -521.505113053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7289 -2.2183 0.0005 4.3388

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5619 -77.4319 -77.4680 -7.9452 0.0018 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -521.505030006 Eh
Zero-point correction 0.264375 Eh
Thermal correction to Energy 0.274816 Eh
Thermal correction to Enthalpy 0.275760 Eh
Thermal correction to Gibbs Free Energy 0.229047 Eh
Sum of electronic and zero-point Energies -521.240655 Eh
Sum of electronic and thermal Energies -521.230214 Eh
Sum of electronic and thermal Enthalpies -521.229270 Eh
Sum of electronic and thermal Free Energies -521.275983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6542 2.3396 -0.0005 4.3390

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5295 -78.0548 -77.4688 8.8148 -0.0019 -0.0001

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