GENERAL INFO

Title: 000037277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -328.785405670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4277 0.7876 1.2977 1.5770

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6295 -49.7480 -51.7985 -0.9407 -1.2446 -2.0765

JOB |

Energies

Energy Value Units
SCF Done: -328.785359574 Eh
Zero-point correction 0.189029 Eh
Thermal correction to Energy 0.196401 Eh
Thermal correction to Enthalpy 0.197346 Eh
Thermal correction to Gibbs Free Energy 0.157096 Eh
Sum of electronic and zero-point Energies -328.596330 Eh
Sum of electronic and thermal Energies -328.588958 Eh
Sum of electronic and thermal Enthalpies -328.588014 Eh
Sum of electronic and thermal Free Energies -328.628264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3229 -0.8171 1.3102 1.5775

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4297 -49.8880 -51.9739 -0.7783 1.0027 2.2240

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