GENERAL INFO

Title: 000109640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -558.375201050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7380 -1.8811 -0.8311 2.6926

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2840 -80.0900 -87.1611 -8.5321 -1.2191 2.2831

JOB |

Energies

Energy Value Units
SCF Done: -558.375258213 Eh
Zero-point correction 0.243618 Eh
Thermal correction to Energy 0.256303 Eh
Thermal correction to Enthalpy 0.257247 Eh
Thermal correction to Gibbs Free Energy 0.204038 Eh
Sum of electronic and zero-point Energies -558.131640 Eh
Sum of electronic and thermal Energies -558.118955 Eh
Sum of electronic and thermal Enthalpies -558.118011 Eh
Sum of electronic and thermal Free Energies -558.171220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7353 -1.9718 -0.5917 2.6924

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9539 -79.8119 -87.6086 -9.0963 -0.0741 1.2184

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