GENERAL INFO

Title: 000284899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N
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: -521.493396573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3098 -0.2498 -0.4460 0.5977

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6613 -80.1382 -76.3744 -0.2428 -1.5487 1.7716

JOB |

Energies

Energy Value Units
SCF Done: -521.493384483 Eh
Zero-point correction 0.260038 Eh
Thermal correction to Energy 0.273160 Eh
Thermal correction to Enthalpy 0.274105 Eh
Thermal correction to Gibbs Free Energy 0.217549 Eh
Sum of electronic and zero-point Energies -521.233347 Eh
Sum of electronic and thermal Energies -521.220224 Eh
Sum of electronic and thermal Enthalpies -521.219280 Eh
Sum of electronic and thermal Free Energies -521.275836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3098 -0.1597 0.4857 0.5978

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6816 -79.8217 -76.7270 -0.6345 1.3101 -2.0687

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