GENERAL INFO

Title: 000154040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 2
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: -534.327589099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1281 1.8272 -0.0534 6.3949

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.2565 -57.8846 -77.7372 -2.0076 0.1808 0.7340

JOB |

Energies

Energy Value Units
SCF Done: -534.327588618 Eh
Zero-point correction 0.195486 Eh
Thermal correction to Energy 0.206349 Eh
Thermal correction to Enthalpy 0.207293 Eh
Thermal correction to Gibbs Free Energy 0.156899 Eh
Sum of electronic and zero-point Energies -534.132102 Eh
Sum of electronic and thermal Energies -534.121240 Eh
Sum of electronic and thermal Enthalpies -534.120296 Eh
Sum of electronic and thermal Free Energies -534.170690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6474 1.7647 0.0579 5.9170

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.4290 -57.9054 -77.7691 2.2298 -0.2237 0.0121

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