GENERAL INFO

Title: 000144208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -424.488474163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -1.1873 0.0005 1.1873

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1888 -60.9201 -66.3080 0.0010 1.9955 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -424.488470286 Eh
Zero-point correction 0.251284 Eh
Thermal correction to Energy 0.263312 Eh
Thermal correction to Enthalpy 0.264257 Eh
Thermal correction to Gibbs Free Energy 0.214367 Eh
Sum of electronic and zero-point Energies -424.237186 Eh
Sum of electronic and thermal Energies -424.225158 Eh
Sum of electronic and thermal Enthalpies -424.224214 Eh
Sum of electronic and thermal Free Energies -424.274104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 1.1873 0.0002 1.1873

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1511 -60.8678 -66.3457 0.0008 -1.9461 0.0008

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