GENERAL INFO

Title: 000116168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 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: -559.550650652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3099 0.4665 -1.1977 1.3221

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6387 -77.2946 -89.0129 -2.1007 6.7092 -0.6613

JOB |

Energies

Energy Value Units
SCF Done: -559.550647943 Eh
Zero-point correction 0.266417 Eh
Thermal correction to Energy 0.280052 Eh
Thermal correction to Enthalpy 0.280996 Eh
Thermal correction to Gibbs Free Energy 0.224950 Eh
Sum of electronic and zero-point Energies -559.284231 Eh
Sum of electronic and thermal Energies -559.270596 Eh
Sum of electronic and thermal Enthalpies -559.269652 Eh
Sum of electronic and thermal Free Energies -559.325698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3203 -0.4593 -1.1977 1.3222

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5929 -77.3308 -89.1124 -2.0028 -6.4769 0.6620

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