GENERAL INFO

Title: 000064522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 1 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: -863.549699057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8337 3.8812 1.0857 4.4277

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4160 -118.6158 -109.3228 -13.0338 6.6327 1.6437

JOB |

Energies

Energy Value Units
SCF Done: -863.549751047 Eh
Zero-point correction 0.341371 Eh
Thermal correction to Energy 0.357324 Eh
Thermal correction to Enthalpy 0.358268 Eh
Thermal correction to Gibbs Free Energy 0.297791 Eh
Sum of electronic and zero-point Energies -863.208380 Eh
Sum of electronic and thermal Energies -863.192427 Eh
Sum of electronic and thermal Enthalpies -863.191483 Eh
Sum of electronic and thermal Free Energies -863.251960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8994 2.8214 -2.8349 4.4277

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1820 -117.8286 -110.4120 14.5835 -0.6958 3.4450

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