GENERAL INFO

Title: 000058181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -787.103649142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0454 -0.5485 0.6755 1.3601

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1316 -101.3795 -106.9486 5.4967 -3.7921 -4.3727

JOB |

Energies

Energy Value Units
SCF Done: -787.103626752 Eh
Zero-point correction 0.306873 Eh
Thermal correction to Energy 0.324804 Eh
Thermal correction to Enthalpy 0.325748 Eh
Thermal correction to Gibbs Free Energy 0.258018 Eh
Sum of electronic and zero-point Energies -786.796754 Eh
Sum of electronic and thermal Energies -786.778823 Eh
Sum of electronic and thermal Enthalpies -786.777878 Eh
Sum of electronic and thermal Free Energies -786.845609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0612 0.6958 0.4899 1.3603

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8859 -99.7344 -108.9165 6.0008 2.1201 2.0337

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