GENERAL INFO

Title: 000045970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -961.763104815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6187 -2.9910 -2.2244 13.1577

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.6723 -114.0956 -127.3969 10.0232 2.7849 3.3987

JOB |

Energies

Energy Value Units
SCF Done: -961.762923395 Eh
Zero-point correction 0.445333 Eh
Thermal correction to Energy 0.467706 Eh
Thermal correction to Enthalpy 0.468650 Eh
Thermal correction to Gibbs Free Energy 0.394842 Eh
Sum of electronic and zero-point Energies -961.317590 Eh
Sum of electronic and thermal Energies -961.295217 Eh
Sum of electronic and thermal Enthalpies -961.294273 Eh
Sum of electronic and thermal Free Energies -961.368081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4875 -3.9800 1.0399 13.1475

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.2461 -113.3957 -127.5822 -8.9586 1.1311 2.6654

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