GENERAL INFO

Title: 000056474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36486
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: -918.791058807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1483 3.1564 -3.6281 5.2669

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8969 -115.0037 -124.7389 -4.5127 9.0886 -2.5368

JOB |

Energies

Energy Value Units
SCF Done: -918.791009669 Eh
Zero-point correction 0.347842 Eh
Thermal correction to Energy 0.370276 Eh
Thermal correction to Enthalpy 0.371221 Eh
Thermal correction to Gibbs Free Energy 0.292611 Eh
Sum of electronic and zero-point Energies -918.443167 Eh
Sum of electronic and thermal Energies -918.420733 Eh
Sum of electronic and thermal Enthalpies -918.419789 Eh
Sum of electronic and thermal Free Energies -918.498399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5584 -0.4443 -4.5826 5.2671

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8090 -118.0031 -121.3972 -6.1165 -9.7246 7.4012

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