GENERAL INFO

Title: 000143115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -613.403585535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5021 -0.1242 -0.9474 1.0794

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3092 -90.4777 -91.7976 3.2865 3.9773 1.3449

JOB |

Energies

Energy Value Units
SCF Done: -613.403584241 Eh
Zero-point correction 0.258724 Eh
Thermal correction to Energy 0.270494 Eh
Thermal correction to Enthalpy 0.271439 Eh
Thermal correction to Gibbs Free Energy 0.222401 Eh
Sum of electronic and zero-point Energies -613.144860 Eh
Sum of electronic and thermal Energies -613.133090 Eh
Sum of electronic and thermal Enthalpies -613.132146 Eh
Sum of electronic and thermal Free Energies -613.181184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5030 0.1256 0.9467 1.0794

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2264 -90.4247 -91.8451 -3.3707 -4.0611 1.3902

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