GENERAL INFO

Title: 000035874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 2
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: -693.349659048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0092 3.0016 -0.1834 3.0072

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9947 -96.4054 -106.8966 0.0816 -8.2177 -5.0333

JOB |

Energies

Energy Value Units
SCF Done: -693.349623051 Eh
Zero-point correction 0.339274 Eh
Thermal correction to Energy 0.357141 Eh
Thermal correction to Enthalpy 0.358085 Eh
Thermal correction to Gibbs Free Energy 0.290347 Eh
Sum of electronic and zero-point Energies -693.010349 Eh
Sum of electronic and thermal Energies -692.992482 Eh
Sum of electronic and thermal Enthalpies -692.991538 Eh
Sum of electronic and thermal Free Energies -693.059276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0561 -2.9258 -0.6912 3.0069

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8717 -98.4637 -105.0538 -0.5484 8.2973 6.3203

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