GENERAL INFO

Title: 000089019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -460.224692197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9372 -1.8699 0.9823 3.6178

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0479 -62.6957 -70.6304 -2.8240 3.5225 1.0125

JOB |

Energies

Energy Value Units
SCF Done: -460.224691289 Eh
Zero-point correction 0.214408 Eh
Thermal correction to Energy 0.226334 Eh
Thermal correction to Enthalpy 0.227278 Eh
Thermal correction to Gibbs Free Energy 0.176392 Eh
Sum of electronic and zero-point Energies -460.010284 Eh
Sum of electronic and thermal Energies -459.998357 Eh
Sum of electronic and thermal Enthalpies -459.997413 Eh
Sum of electronic and thermal Free Energies -460.048299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9477 1.8880 0.9138 3.6178

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9821 -62.8723 -70.7407 -2.4004 -3.0427 -1.1965

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