GENERAL INFO

Title: 000210080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122555
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: -558.271713070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0407 -0.4238 -0.8268 0.9300

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4283 -74.6764 -87.2410 1.5684 0.8028 1.2693

JOB |

Energies

Energy Value Units
SCF Done: -558.271724113 Eh
Zero-point correction 0.243002 Eh
Thermal correction to Energy 0.255546 Eh
Thermal correction to Enthalpy 0.256490 Eh
Thermal correction to Gibbs Free Energy 0.204234 Eh
Sum of electronic and zero-point Energies -558.028722 Eh
Sum of electronic and thermal Energies -558.016178 Eh
Sum of electronic and thermal Enthalpies -558.015234 Eh
Sum of electronic and thermal Free Energies -558.067490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0394 0.4390 -0.8189 0.9300

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4371 -74.6390 -87.3016 1.5723 -0.7698 -1.0103

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