GENERAL INFO

Title: 000231572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H32N2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -737.347571809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.4191 0.0001 0.4191

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0625 -112.4303 -115.4490 -0.0006 3.7823 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -737.347607479 Eh
Zero-point correction 0.457752 Eh
Thermal correction to Energy 0.477989 Eh
Thermal correction to Enthalpy 0.478933 Eh
Thermal correction to Gibbs Free Energy 0.407660 Eh
Sum of electronic and zero-point Energies -736.889856 Eh
Sum of electronic and thermal Energies -736.869618 Eh
Sum of electronic and thermal Enthalpies -736.868674 Eh
Sum of electronic and thermal Free Energies -736.939947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.4192 0.0000 0.4192

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1316 -112.3756 -115.3796 -0.0001 3.7852 0.0003

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