GENERAL INFO

Title: 000054494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34763
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: -1036.52663458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2430 1.3539 0.7266 2.7189

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3531 -136.9242 -140.0499 -4.7257 -0.3136 -1.6450

JOB |

Energies

Energy Value Units
SCF Done: -1036.52657440 Eh
Zero-point correction 0.435167 Eh
Thermal correction to Energy 0.459362 Eh
Thermal correction to Enthalpy 0.460306 Eh
Thermal correction to Gibbs Free Energy 0.374883 Eh
Sum of electronic and zero-point Energies -1036.091407 Eh
Sum of electronic and thermal Energies -1036.067213 Eh
Sum of electronic and thermal Enthalpies -1036.066268 Eh
Sum of electronic and thermal Free Energies -1036.151691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2520 -1.2065 0.9299 2.7188

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4990 -136.6337 -140.5687 -4.6453 1.8428 1.0132

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