GENERAL INFO

Title: 000118832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92935
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: -519.325061059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2363 -0.1191 0.6043 0.6597

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5693 -76.2739 -65.5978 -2.8175 -4.8193 4.0322

JOB |

Energies

Energy Value Units
SCF Done: -519.325042783 Eh
Zero-point correction 0.229552 Eh
Thermal correction to Energy 0.242126 Eh
Thermal correction to Enthalpy 0.243071 Eh
Thermal correction to Gibbs Free Energy 0.190984 Eh
Sum of electronic and zero-point Energies -519.095491 Eh
Sum of electronic and thermal Energies -519.082916 Eh
Sum of electronic and thermal Enthalpies -519.081972 Eh
Sum of electronic and thermal Free Energies -519.134059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2193 -0.6215 0.0389 0.6602

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8615 -66.9352 -75.7930 -4.9261 -2.6685 4.5440

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