GENERAL INFO

Title: 000199112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -519.279240630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1991 -0.1662 -0.2409 0.3540

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1817 -66.2266 -77.0026 2.9889 2.8754 -4.3504

JOB |

Energies

Energy Value Units
SCF Done: -519.279215323 Eh
Zero-point correction 0.229094 Eh
Thermal correction to Energy 0.241907 Eh
Thermal correction to Enthalpy 0.242852 Eh
Thermal correction to Gibbs Free Energy 0.188182 Eh
Sum of electronic and zero-point Energies -519.050122 Eh
Sum of electronic and thermal Energies -519.037308 Eh
Sum of electronic and thermal Enthalpies -519.036364 Eh
Sum of electronic and thermal Free Energies -519.091034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2216 0.1597 -0.2263 0.3547

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6916 -65.9573 -76.6169 3.2260 -3.7315 3.6674

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