GENERAL INFO

Title: 000175292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -482.213324879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2976 -1.2161 -0.1199 5.4367

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7147 -70.0263 -70.9792 -2.9989 -1.2911 1.5500

JOB |

Energies

Energy Value Units
SCF Done: -482.213331759 Eh
Zero-point correction 0.232196 Eh
Thermal correction to Energy 0.243530 Eh
Thermal correction to Enthalpy 0.244474 Eh
Thermal correction to Gibbs Free Energy 0.193796 Eh
Sum of electronic and zero-point Energies -481.981136 Eh
Sum of electronic and thermal Energies -481.969801 Eh
Sum of electronic and thermal Enthalpies -481.968857 Eh
Sum of electronic and thermal Free Energies -482.019536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1686 1.3409 -1.0244 5.4371

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4622 -69.3551 -72.5610 4.6856 -3.2692 0.9177

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