GENERAL INFO

Title: 000137646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -326.261322509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.6397 -1.2430 1.3979

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3552 -44.9135 -50.2923 0.0005 0.0021 0.5795

JOB |

Energies

Energy Value Units
SCF Done: -326.261337847 Eh
Zero-point correction 0.135250 Eh
Thermal correction to Energy 0.144808 Eh
Thermal correction to Enthalpy 0.145752 Eh
Thermal correction to Gibbs Free Energy 0.100955 Eh
Sum of electronic and zero-point Energies -326.126088 Eh
Sum of electronic and thermal Energies -326.116530 Eh
Sum of electronic and thermal Enthalpies -326.115586 Eh
Sum of electronic and thermal Free Energies -326.160382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.5073 1.3025 1.3978

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3548 -45.0698 -50.2427 -0.0003 0.0022 -1.1216

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