GENERAL INFO

Title: 000114594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -406.452373337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9467 0.0061 -0.0342 6.9468

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.8092 -50.7958 -56.2056 -0.1119 1.8152 0.2750

JOB |

Energies

Energy Value Units
SCF Done: -406.452370438 Eh
Zero-point correction 0.233025 Eh
Thermal correction to Energy 0.243863 Eh
Thermal correction to Enthalpy 0.244807 Eh
Thermal correction to Gibbs Free Energy 0.196856 Eh
Sum of electronic and zero-point Energies -406.219346 Eh
Sum of electronic and thermal Energies -406.208507 Eh
Sum of electronic and thermal Enthalpies -406.207563 Eh
Sum of electronic and thermal Free Energies -406.255515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2122 -0.1465 -0.1970 6.2171

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.7612 -50.7890 -56.2609 0.1283 -1.3229 -0.2453

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