GENERAL INFO

Title: 000035694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -499.443646402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4594 -1.4748 -0.3940 2.1118

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1939 -66.8709 -77.1457 -5.6673 -2.0493 -0.1198

JOB |

Energies

Energy Value Units
SCF Done: -499.443635217 Eh
Zero-point correction 0.241606 Eh
Thermal correction to Energy 0.254981 Eh
Thermal correction to Enthalpy 0.255925 Eh
Thermal correction to Gibbs Free Energy 0.201595 Eh
Sum of electronic and zero-point Energies -499.202029 Eh
Sum of electronic and thermal Energies -499.188654 Eh
Sum of electronic and thermal Enthalpies -499.187710 Eh
Sum of electronic and thermal Free Energies -499.242040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4719 1.4655 0.3818 2.1119

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6170 -67.0908 -77.1090 5.3604 1.9969 -0.2749

Report data Creative Commons License
This HTML file Creative Commons License