GENERAL INFO

Title: 000071129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -675.128936896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4268 -0.8279 -0.8550 1.2643

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5842 -97.3645 -96.3743 2.5854 -3.9837 -2.4193

JOB |

Energies

Energy Value Units
SCF Done: -675.128915105 Eh
Zero-point correction 0.321966 Eh
Thermal correction to Energy 0.338170 Eh
Thermal correction to Enthalpy 0.339114 Eh
Thermal correction to Gibbs Free Energy 0.275897 Eh
Sum of electronic and zero-point Energies -674.806949 Eh
Sum of electronic and thermal Energies -674.790746 Eh
Sum of electronic and thermal Enthalpies -674.789801 Eh
Sum of electronic and thermal Free Energies -674.853018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3210 0.7991 0.9255 1.2641

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9071 -97.7288 -96.9433 -1.7712 3.7682 -1.9400

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