GENERAL INFO

Title: 000243533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13N
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: -328.748764333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9655 -0.0546 -1.4009 1.7022

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8349 -49.1841 -52.1517 -1.4138 1.0306 -2.1025

JOB |

Energies

Energy Value Units
SCF Done: -328.748773647 Eh
Zero-point correction 0.182050 Eh
Thermal correction to Energy 0.191807 Eh
Thermal correction to Enthalpy 0.192751 Eh
Thermal correction to Gibbs Free Energy 0.148279 Eh
Sum of electronic and zero-point Energies -328.566724 Eh
Sum of electronic and thermal Energies -328.556967 Eh
Sum of electronic and thermal Enthalpies -328.556023 Eh
Sum of electronic and thermal Free Energies -328.600495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1360 -0.3236 1.2259 1.7024

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5176 -47.8152 -53.1745 1.4254 -0.8457 -0.7700

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