GENERAL INFO

Title: 000048405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -918.834573793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2975 1.5652 0.3076 2.0562

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2798 -128.6012 -127.8255 -2.2917 0.6160 2.0408

JOB |

Energies

Energy Value Units
SCF Done: -918.834548387 Eh
Zero-point correction 0.351847 Eh
Thermal correction to Energy 0.372126 Eh
Thermal correction to Enthalpy 0.373071 Eh
Thermal correction to Gibbs Free Energy 0.302486 Eh
Sum of electronic and zero-point Energies -918.482701 Eh
Sum of electronic and thermal Energies -918.462422 Eh
Sum of electronic and thermal Enthalpies -918.461478 Eh
Sum of electronic and thermal Free Energies -918.532063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4095 -1.4590 -0.3336 2.0559

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9801 -129.2753 -127.8354 0.8049 -0.2687 2.0020

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