GENERAL INFO

Title: 000113800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 N 2 O 1
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -889.267370178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0080 -5.3038 -0.0085 5.3038

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.5653 -96.1632 -107.2405 0.0237 2.8494 0.0342

JOB |

Energies

Energy Value Units
SCF Done: -889.267371357 Eh
Zero-point correction 0.505656 Eh
Thermal correction to Energy 0.526291 Eh
Thermal correction to Enthalpy 0.527236 Eh
Thermal correction to Gibbs Free Energy 0.456402 Eh
Sum of electronic and zero-point Energies -888.761715 Eh
Sum of electronic and thermal Energies -888.741080 Eh
Sum of electronic and thermal Enthalpies -888.740136 Eh
Sum of electronic and thermal Free Energies -888.810969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -5.3035 -0.0010 5.3035

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.5480 -96.1634 -107.2577 -0.0007 2.5455 0.0021

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