GENERAL INFO

Title: 000057080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36109
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: -960.162467540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8131 2.2209 0.1405 2.3692

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0135 -138.6662 -129.7081 -0.4869 7.6207 0.8659

JOB |

Energies

Energy Value Units
SCF Done: -960.162418389 Eh
Zero-point correction 0.409111 Eh
Thermal correction to Energy 0.430899 Eh
Thermal correction to Enthalpy 0.431843 Eh
Thermal correction to Gibbs Free Energy 0.357707 Eh
Sum of electronic and zero-point Energies -959.753308 Eh
Sum of electronic and thermal Energies -959.731520 Eh
Sum of electronic and thermal Enthalpies -959.730575 Eh
Sum of electronic and thermal Free Energies -959.804712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7937 -2.2315 -0.0594 2.3692

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8247 -138.5244 -129.9350 -0.3060 -7.6455 -1.6173

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