GENERAL INFO

Title: 000026982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -403.716782678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1346 -0.2309 0.0003 5.1398

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8319 -55.5367 -59.1114 -0.5314 0.0000 -0.0075

JOB |

Energies

Energy Value Units
SCF Done: -403.716794946 Eh
Zero-point correction 0.177895 Eh
Thermal correction to Energy 0.186186 Eh
Thermal correction to Enthalpy 0.187131 Eh
Thermal correction to Gibbs Free Energy 0.144884 Eh
Sum of electronic and zero-point Energies -403.538900 Eh
Sum of electronic and thermal Energies -403.530609 Eh
Sum of electronic and thermal Enthalpies -403.529664 Eh
Sum of electronic and thermal Free Energies -403.571911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1382 0.1250 -0.0002 5.1397

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1812 -55.5155 -59.1114 -0.0287 -0.0001 -0.0011

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