GENERAL INFO

Title: 000055721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -655.234981140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8350 1.1660 0.1943 1.4472

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5818 -92.0554 -99.5051 2.6951 -4.3380 0.4497

JOB |

Energies

Energy Value Units
SCF Done: -655.234932599 Eh
Zero-point correction 0.334577 Eh
Thermal correction to Energy 0.350295 Eh
Thermal correction to Enthalpy 0.351239 Eh
Thermal correction to Gibbs Free Energy 0.288865 Eh
Sum of electronic and zero-point Energies -654.900355 Eh
Sum of electronic and thermal Energies -654.884638 Eh
Sum of electronic and thermal Enthalpies -654.883693 Eh
Sum of electronic and thermal Free Energies -654.946068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7105 0.5786 -1.1201 1.4471

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6103 -99.4420 -92.3424 -3.2455 -3.1811 -2.4633

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