GENERAL INFO

Title: 000176083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106860
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: -519.353165027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4588 -2.4358 0.3948 2.8666

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3196 -66.7250 -77.3488 -6.5310 -3.0811 1.8063

JOB |

Energies

Energy Value Units
SCF Done: -519.353166899 Eh
Zero-point correction 0.229065 Eh
Thermal correction to Energy 0.242470 Eh
Thermal correction to Enthalpy 0.243414 Eh
Thermal correction to Gibbs Free Energy 0.190261 Eh
Sum of electronic and zero-point Energies -519.124102 Eh
Sum of electronic and thermal Energies -519.110697 Eh
Sum of electronic and thermal Enthalpies -519.109753 Eh
Sum of electronic and thermal Free Energies -519.162906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4461 -2.4438 0.3929 2.8666

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2288 -66.9767 -77.3956 -6.6155 -2.9969 1.7395

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