GENERAL INFO

Title: 000040799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27853
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: -960.202584101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0509 4.3108 2.6846 5.0786

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4896 -130.4693 -132.3074 -11.0086 -7.0584 1.1494

JOB |

Energies

Energy Value Units
SCF Done: -960.202612107 Eh
Zero-point correction 0.411642 Eh
Thermal correction to Energy 0.432605 Eh
Thermal correction to Enthalpy 0.433549 Eh
Thermal correction to Gibbs Free Energy 0.361090 Eh
Sum of electronic and zero-point Energies -959.790970 Eh
Sum of electronic and thermal Energies -959.770007 Eh
Sum of electronic and thermal Enthalpies -959.769063 Eh
Sum of electronic and thermal Free Energies -959.841522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1883 4.2495 2.7745 5.0786

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7410 -131.3346 -132.7342 -11.1469 -7.3461 0.5578

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