GENERAL INFO

Title: 000075909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -444.208443268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3147 -1.7178 -0.1119 2.1660

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1295 -58.0599 -71.7794 0.9030 -3.5494 -1.6493

JOB |

Energies

Energy Value Units
SCF Done: -444.208477448 Eh
Zero-point correction 0.226272 Eh
Thermal correction to Energy 0.238005 Eh
Thermal correction to Enthalpy 0.238950 Eh
Thermal correction to Gibbs Free Energy 0.188489 Eh
Sum of electronic and zero-point Energies -443.982206 Eh
Sum of electronic and thermal Energies -443.970472 Eh
Sum of electronic and thermal Enthalpies -443.969528 Eh
Sum of electronic and thermal Free Energies -444.019988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3497 1.6618 0.3305 2.1662

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7079 -57.8800 -71.9443 -1.4996 3.3809 0.0428

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