GENERAL INFO

Title: 000118798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90229
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: -558.992213101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7388 -1.7328 -0.9365 2.6274

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1992 -56.8214 -76.2592 -8.3999 4.4662 -1.6338

JOB |

Energies

Energy Value Units
SCF Done: -558.992202986 Eh
Zero-point correction 0.270647 Eh
Thermal correction to Energy 0.284919 Eh
Thermal correction to Enthalpy 0.285863 Eh
Thermal correction to Gibbs Free Energy 0.229417 Eh
Sum of electronic and zero-point Energies -558.721556 Eh
Sum of electronic and thermal Energies -558.707284 Eh
Sum of electronic and thermal Enthalpies -558.706340 Eh
Sum of electronic and thermal Free Energies -558.762786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3796 1.6760 -0.9583 3.0642

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6335 -56.9779 -76.1508 -8.4984 -4.6002 1.8023

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