GENERAL INFO

Title: 000085282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -402.570260622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6477 0.7262 0.0002 1.8006

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3369 -50.7646 -64.6673 4.3573 0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -402.570250187 Eh
Zero-point correction 0.154672 Eh
Thermal correction to Energy 0.162029 Eh
Thermal correction to Enthalpy 0.162973 Eh
Thermal correction to Gibbs Free Energy 0.122951 Eh
Sum of electronic and zero-point Energies -402.415579 Eh
Sum of electronic and thermal Energies -402.408221 Eh
Sum of electronic and thermal Enthalpies -402.407277 Eh
Sum of electronic and thermal Free Energies -402.447300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7361 0.4772 0.0002 1.8005

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0691 -51.9215 -64.6669 3.7418 0.0003 0.0001

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