GENERAL INFO

Title: 000238320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145629
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: -483.439963046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9989 -0.7413 -1.9622 2.8974

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2858 -73.5079 -75.8148 5.7926 6.2021 1.7605

JOB |

Energies

Energy Value Units
SCF Done: -483.440032699 Eh
Zero-point correction 0.254049 Eh
Thermal correction to Energy 0.266725 Eh
Thermal correction to Enthalpy 0.267670 Eh
Thermal correction to Gibbs Free Energy 0.214227 Eh
Sum of electronic and zero-point Energies -483.185984 Eh
Sum of electronic and thermal Energies -483.173307 Eh
Sum of electronic and thermal Enthalpies -483.172363 Eh
Sum of electronic and thermal Free Energies -483.225806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9596 0.4699 2.0816 2.8972

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4899 -74.8505 -75.2064 -4.8735 -7.7840 1.4774

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