GENERAL INFO

Title: 000114245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 O 2
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: -711.030294665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0036 2.1518 1.2557 2.6859

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9505 -102.9358 -91.8020 -0.3332 -3.9816 -5.2152

JOB |

Energies

Energy Value Units
SCF Done: -711.030300927 Eh
Zero-point correction 0.294709 Eh
Thermal correction to Energy 0.312204 Eh
Thermal correction to Enthalpy 0.313148 Eh
Thermal correction to Gibbs Free Energy 0.244061 Eh
Sum of electronic and zero-point Energies -710.735592 Eh
Sum of electronic and thermal Energies -710.718097 Eh
Sum of electronic and thermal Enthalpies -710.717153 Eh
Sum of electronic and thermal Free Energies -710.786240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0176 -2.2296 1.0993 2.6861

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4213 -103.5698 -91.2534 0.0770 3.5419 4.4488

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