GENERAL INFO

Title: 000042657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 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: -960.186085686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9852 -0.5235 -3.8594 4.9072

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6729 -122.0048 -138.2007 -1.5199 -5.2352 0.2191

JOB |

Energies

Energy Value Units
SCF Done: -960.186066831 Eh
Zero-point correction 0.411477 Eh
Thermal correction to Energy 0.432516 Eh
Thermal correction to Enthalpy 0.433460 Eh
Thermal correction to Gibbs Free Energy 0.360381 Eh
Sum of electronic and zero-point Energies -959.774590 Eh
Sum of electronic and thermal Energies -959.753551 Eh
Sum of electronic and thermal Enthalpies -959.752607 Eh
Sum of electronic and thermal Free Energies -959.825686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9537 0.5547 -3.8791 4.9071

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0606 -121.9884 -138.4488 -1.5117 5.5449 -0.2685

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