GENERAL INFO

Title: 000117787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -329.980756152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0103 -0.1192 -0.8750 0.8831

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0978 -50.4963 -52.5090 -0.0696 1.4014 0.2542

JOB |

Energies

Energy Value Units
SCF Done: -329.980746085 Eh
Zero-point correction 0.207995 Eh
Thermal correction to Energy 0.218024 Eh
Thermal correction to Enthalpy 0.218969 Eh
Thermal correction to Gibbs Free Energy 0.172178 Eh
Sum of electronic and zero-point Energies -329.772751 Eh
Sum of electronic and thermal Energies -329.762722 Eh
Sum of electronic and thermal Enthalpies -329.761777 Eh
Sum of electronic and thermal Free Energies -329.808568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0218 0.0914 0.8781 0.8832

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0688 -50.5108 -52.5781 0.1153 -1.2993 0.3210

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