GENERAL INFO

Title: 000048842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 O 2
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: -711.022291933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1798 -0.2045 -0.8927 2.3644

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6967 -94.1416 -97.6375 -3.4507 2.9120 -1.7841

JOB |

Energies

Energy Value Units
SCF Done: -711.022315146 Eh
Zero-point correction 0.296904 Eh
Thermal correction to Energy 0.313028 Eh
Thermal correction to Enthalpy 0.313972 Eh
Thermal correction to Gibbs Free Energy 0.252565 Eh
Sum of electronic and zero-point Energies -710.725411 Eh
Sum of electronic and thermal Energies -710.709287 Eh
Sum of electronic and thermal Enthalpies -710.708343 Eh
Sum of electronic and thermal Free Energies -710.769750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1818 0.8165 -0.4042 2.3644

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7627 -96.6223 -95.1701 -3.4244 -2.8067 2.4287

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