GENERAL INFO

Title: 000087307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56992
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: -481.074733132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1342 1.6995 -0.0010 2.7282

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0402 -62.2445 -77.5913 1.3479 -0.0009 -0.0088

JOB |

Energies

Energy Value Units
SCF Done: -481.074733981 Eh
Zero-point correction 0.210357 Eh
Thermal correction to Energy 0.220339 Eh
Thermal correction to Enthalpy 0.221283 Eh
Thermal correction to Gibbs Free Energy 0.175473 Eh
Sum of electronic and zero-point Energies -480.864377 Eh
Sum of electronic and thermal Energies -480.854395 Eh
Sum of electronic and thermal Enthalpies -480.853451 Eh
Sum of electronic and thermal Free Energies -480.899261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1257 -1.7100 -0.0002 2.7282

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7733 -62.2654 -77.5913 1.0182 0.0003 0.0013

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