GENERAL INFO

Title: 000004688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -480.956053321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0244 0.7617 0.8068 1.1098

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0319 -72.0989 -67.8001 0.9664 -0.2672 3.3205

JOB |

Energies

Energy Value Units
SCF Done: -480.956061254 Eh
Zero-point correction 0.206428 Eh
Thermal correction to Energy 0.218407 Eh
Thermal correction to Enthalpy 0.219351 Eh
Thermal correction to Gibbs Free Energy 0.167556 Eh
Sum of electronic and zero-point Energies -480.749633 Eh
Sum of electronic and thermal Energies -480.737654 Eh
Sum of electronic and thermal Enthalpies -480.736710 Eh
Sum of electronic and thermal Free Energies -480.788505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0362 -1.0981 0.1562 1.1098

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9342 -66.2319 -73.8572 -0.3618 0.6292 0.9695

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