GENERAL INFO

Title: 000053754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 N 2 O 3
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: -1036.49912563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7592 3.6174 4.3106 5.8959

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9986 -137.4605 -135.4895 -12.2236 -10.8987 6.2363

JOB |

Energies

Energy Value Units
SCF Done: -1036.49914070 Eh
Zero-point correction 0.432616 Eh
Thermal correction to Energy 0.457931 Eh
Thermal correction to Enthalpy 0.458875 Eh
Thermal correction to Gibbs Free Energy 0.372460 Eh
Sum of electronic and zero-point Energies -1036.066525 Eh
Sum of electronic and thermal Energies -1036.041210 Eh
Sum of electronic and thermal Enthalpies -1036.040265 Eh
Sum of electronic and thermal Free Energies -1036.126680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7256 4.9441 -1.7026 5.8968

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8557 -127.7143 -140.4873 14.1256 -3.4476 -6.3265

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