GENERAL INFO

Title: 000253226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N2
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: -499.456534932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9761 -1.2582 -0.0904 2.3443

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8912 -73.4777 -74.2800 -14.8246 -0.5525 3.6775

JOB |

Energies

Energy Value Units
SCF Done: -499.456523165 Eh
Zero-point correction 0.242393 Eh
Thermal correction to Energy 0.255294 Eh
Thermal correction to Enthalpy 0.256239 Eh
Thermal correction to Gibbs Free Energy 0.200666 Eh
Sum of electronic and zero-point Energies -499.214130 Eh
Sum of electronic and thermal Energies -499.201229 Eh
Sum of electronic and thermal Enthalpies -499.200284 Eh
Sum of electronic and thermal Free Energies -499.255858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9666 1.2281 0.3467 2.3443

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6608 -71.4322 -76.5542 -14.5125 -4.3496 -2.8685

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