GENERAL INFO

Title: 000093723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -483.413487722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1661 2.2604 -2.3937 3.9410

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8651 -80.3658 -70.1122 -8.0594 5.1822 4.7647

JOB |

Energies

Energy Value Units
SCF Done: -483.413499587 Eh
Zero-point correction 0.252070 Eh
Thermal correction to Energy 0.265026 Eh
Thermal correction to Enthalpy 0.265970 Eh
Thermal correction to Gibbs Free Energy 0.213824 Eh
Sum of electronic and zero-point Energies -483.161429 Eh
Sum of electronic and thermal Energies -483.148474 Eh
Sum of electronic and thermal Enthalpies -483.147530 Eh
Sum of electronic and thermal Free Energies -483.199676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8585 1.6702 -3.0477 3.9411

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8211 -77.6025 -74.5520 -6.1539 7.9435 6.9311

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