GENERAL INFO

Title: 000140798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 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: -939.870353170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1062 3.6946 -1.0006 5.6135

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8083 -133.2639 -127.4312 -7.4687 9.2004 8.6614

JOB |

Energies

Energy Value Units
SCF Done: -939.870374973 Eh
Zero-point correction 0.362159 Eh
Thermal correction to Energy 0.382984 Eh
Thermal correction to Enthalpy 0.383928 Eh
Thermal correction to Gibbs Free Energy 0.312075 Eh
Sum of electronic and zero-point Energies -939.508216 Eh
Sum of electronic and thermal Energies -939.487391 Eh
Sum of electronic and thermal Enthalpies -939.486447 Eh
Sum of electronic and thermal Free Energies -939.558300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0416 -3.7569 -1.0315 5.6136

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1975 -133.1366 -127.8065 -6.8124 -9.5705 -8.6327

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