GENERAL INFO

Title: 000072918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -444.192344718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2925 0.0493 -0.9855 3.4372

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1180 -60.7645 -70.5087 0.4306 -2.4618 -0.2558

JOB |

Energies

Energy Value Units
SCF Done: -444.192389645 Eh
Zero-point correction 0.226154 Eh
Thermal correction to Energy 0.237666 Eh
Thermal correction to Enthalpy 0.238610 Eh
Thermal correction to Gibbs Free Energy 0.187067 Eh
Sum of electronic and zero-point Energies -443.966236 Eh
Sum of electronic and thermal Energies -443.954724 Eh
Sum of electronic and thermal Enthalpies -443.953779 Eh
Sum of electronic and thermal Free Energies -444.005323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2926 -0.1955 0.9666 3.4371

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7585 -60.8653 -70.4111 -0.9560 2.6000 0.9715

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