GENERAL INFO

Title: 000297937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17N
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: -483.430244550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5784 0.8820 0.4183 1.1347

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5571 -72.8212 -73.6372 -2.6594 -3.1082 3.1036

JOB |

Energies

Energy Value Units
SCF Done: -483.430257689 Eh
Zero-point correction 0.253434 Eh
Thermal correction to Energy 0.266254 Eh
Thermal correction to Enthalpy 0.267198 Eh
Thermal correction to Gibbs Free Energy 0.214402 Eh
Sum of electronic and zero-point Energies -483.176823 Eh
Sum of electronic and thermal Energies -483.164003 Eh
Sum of electronic and thermal Enthalpies -483.163059 Eh
Sum of electronic and thermal Free Energies -483.215856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5852 -0.9146 0.3284 1.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7287 -72.2573 -74.2517 -2.7664 2.7944 -2.9186

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