GENERAL INFO

Title: 000290966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N
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: -481.047652060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4875 -0.8027 0.2787 2.6286

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6558 -66.2863 -76.3439 0.5466 -1.8147 -2.6848

JOB |

Energies

Energy Value Units
SCF Done: -481.047657040 Eh
Zero-point correction 0.210190 Eh
Thermal correction to Energy 0.220982 Eh
Thermal correction to Enthalpy 0.221926 Eh
Thermal correction to Gibbs Free Energy 0.174039 Eh
Sum of electronic and zero-point Energies -480.837467 Eh
Sum of electronic and thermal Energies -480.826675 Eh
Sum of electronic and thermal Enthalpies -480.825731 Eh
Sum of electronic and thermal Free Energies -480.873618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4991 -0.7798 -0.2374 2.6286

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2790 -66.1751 -76.5690 -0.2999 -1.7918 2.1792

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