GENERAL INFO

Title: 000275937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13N
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: -366.814304423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7570 -0.3990 1.8154 2.0070

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7948 -54.9907 -55.3064 0.3618 -5.5913 -1.9803

JOB |

Energies

Energy Value Units
SCF Done: -366.814301208 Eh
Zero-point correction 0.193417 Eh
Thermal correction to Energy 0.201679 Eh
Thermal correction to Enthalpy 0.202623 Eh
Thermal correction to Gibbs Free Energy 0.161101 Eh
Sum of electronic and zero-point Energies -366.620885 Eh
Sum of electronic and thermal Energies -366.612623 Eh
Sum of electronic and thermal Enthalpies -366.611678 Eh
Sum of electronic and thermal Free Energies -366.653201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7424 -0.4205 1.8165 2.0070

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7461 -54.9537 -55.5261 0.5383 -5.6236 -1.9437

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