GENERAL INFO

Title: 000064332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 32 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: -813.469475733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1274 0.0427 -0.0365 0.1392

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6721 -122.1383 -127.8278 -0.0349 1.3972 0.2263

JOB |

Energies

Energy Value Units
SCF Done: -813.469516162 Eh
Zero-point correction 0.472534 Eh
Thermal correction to Energy 0.491421 Eh
Thermal correction to Enthalpy 0.492366 Eh
Thermal correction to Gibbs Free Energy 0.426719 Eh
Sum of electronic and zero-point Energies -812.996982 Eh
Sum of electronic and thermal Energies -812.978095 Eh
Sum of electronic and thermal Enthalpies -812.977151 Eh
Sum of electronic and thermal Free Energies -813.042797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1280 0.0414 0.0361 0.1393

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6017 -122.1290 -127.8846 -0.0142 1.2722 0.0021

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