GENERAL INFO

Title: 000050830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 N 2 O 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: -962.596612485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6701 -0.2665 3.9432 4.7696

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0469 -140.0506 -135.9332 1.9303 12.9232 1.0552

JOB |

Energies

Energy Value Units
SCF Done: -962.596573586 Eh
Zero-point correction 0.451501 Eh
Thermal correction to Energy 0.477280 Eh
Thermal correction to Enthalpy 0.478224 Eh
Thermal correction to Gibbs Free Energy 0.390274 Eh
Sum of electronic and zero-point Energies -962.145073 Eh
Sum of electronic and thermal Energies -962.119293 Eh
Sum of electronic and thermal Enthalpies -962.118349 Eh
Sum of electronic and thermal Free Energies -962.206300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7545 -0.8248 -3.8049 4.7691

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8120 -140.0553 -136.0181 -3.1474 13.4999 -0.9774

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