GENERAL INFO

Title: 000005597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 2 O 4
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: -993.884732677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5886 -4.3901 -1.4453 4.8873

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2351 -127.4147 -122.3970 2.9296 7.8820 -3.6284

JOB |

Energies

Energy Value Units
SCF Done: -993.884740167 Eh
Zero-point correction 0.354543 Eh
Thermal correction to Energy 0.376777 Eh
Thermal correction to Enthalpy 0.377722 Eh
Thermal correction to Gibbs Free Energy 0.301971 Eh
Sum of electronic and zero-point Energies -993.530197 Eh
Sum of electronic and thermal Energies -993.507963 Eh
Sum of electronic and thermal Enthalpies -993.507019 Eh
Sum of electronic and thermal Free Energies -993.582769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6079 4.3457 1.5537 4.8872

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3906 -127.1818 -122.8271 -2.2856 -8.8087 -4.5963

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