GENERAL INFO

Title: 000048216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: -786.180220782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6192 -1.3375 -0.8588 1.7058

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3706 -104.4027 -101.4252 3.4179 10.6241 -3.2920

JOB |

Energies

Energy Value Units
SCF Done: -786.180216751 Eh
Zero-point correction 0.299110 Eh
Thermal correction to Energy 0.318019 Eh
Thermal correction to Enthalpy 0.318963 Eh
Thermal correction to Gibbs Free Energy 0.249502 Eh
Sum of electronic and zero-point Energies -785.881106 Eh
Sum of electronic and thermal Energies -785.862198 Eh
Sum of electronic and thermal Enthalpies -785.861254 Eh
Sum of electronic and thermal Free Energies -785.930714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6328 -1.2206 -1.0104 1.7062

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9646 -103.2311 -102.1840 2.2528 11.5275 -3.5559

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