GENERAL INFO

Title: 000045984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -558.961696664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5124 -0.1805 -0.0113 4.5161

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8190 -54.3562 -75.1235 6.4582 0.3043 0.1265

JOB |

Energies

Energy Value Units
SCF Done: -558.961703044 Eh
Zero-point correction 0.270169 Eh
Thermal correction to Energy 0.283807 Eh
Thermal correction to Enthalpy 0.284751 Eh
Thermal correction to Gibbs Free Energy 0.231789 Eh
Sum of electronic and zero-point Energies -558.691534 Eh
Sum of electronic and thermal Energies -558.677896 Eh
Sum of electronic and thermal Enthalpies -558.676952 Eh
Sum of electronic and thermal Free Energies -558.729914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1094 0.1241 0.0227 4.1114

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2501 -54.6488 -75.1263 6.2187 -0.0547 0.0483

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