GENERAL INFO

Title: 000088876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -364.853213232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8112 -0.3693 0.1078 2.8374

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.1666 -37.3761 -55.2803 -0.2422 -0.0054 -0.7868

JOB |

Energies

Energy Value Units
SCF Done: -364.853214072 Eh
Zero-point correction 0.160303 Eh
Thermal correction to Energy 0.168066 Eh
Thermal correction to Enthalpy 0.169010 Eh
Thermal correction to Gibbs Free Energy 0.127789 Eh
Sum of electronic and zero-point Energies -364.692911 Eh
Sum of electronic and thermal Energies -364.685148 Eh
Sum of electronic and thermal Enthalpies -364.684204 Eh
Sum of electronic and thermal Free Energies -364.725425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5267 -0.2968 0.0506 2.5446

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.4819 -37.3535 -55.3158 0.2768 0.1369 -0.0053

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