GENERAL INFO

Title: 000030162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 1 O 1
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: -596.636538462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5275 1.6224 0.7230 2.3426

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7190 -81.2226 -88.8501 -0.5545 1.3135 0.2543

JOB |

Energies

Energy Value Units
SCF Done: -596.636528668 Eh
Zero-point correction 0.264474 Eh
Thermal correction to Energy 0.278331 Eh
Thermal correction to Enthalpy 0.279275 Eh
Thermal correction to Gibbs Free Energy 0.222647 Eh
Sum of electronic and zero-point Energies -596.372054 Eh
Sum of electronic and thermal Energies -596.358198 Eh
Sum of electronic and thermal Enthalpies -596.357254 Eh
Sum of electronic and thermal Free Energies -596.413882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5490 1.4779 0.9516 2.3429

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3116 -81.6029 -88.6364 -1.0561 0.6265 1.5128

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