GENERAL INFO

Title: 000050285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -998.475738266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6400 1.5305 -0.8923 1.8837

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0641 -130.5407 -136.6799 11.2290 -6.0552 1.0667

JOB |

Energies

Energy Value Units
SCF Done: -998.475712320 Eh
Zero-point correction 0.426160 Eh
Thermal correction to Energy 0.451095 Eh
Thermal correction to Enthalpy 0.452039 Eh
Thermal correction to Gibbs Free Energy 0.367959 Eh
Sum of electronic and zero-point Energies -998.049552 Eh
Sum of electronic and thermal Energies -998.024618 Eh
Sum of electronic and thermal Enthalpies -998.023673 Eh
Sum of electronic and thermal Free Energies -998.107753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6580 1.6299 0.6767 1.8835

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8610 -130.9969 -136.3842 -11.5203 -4.6112 -2.0148

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