GENERAL INFO

Title: 000152229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98898
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: -558.348778057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1559 -2.3721 0.1320 2.3809

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6063 -70.9934 -87.7276 3.6554 -1.5542 -2.0064

JOB |

Energies

Energy Value Units
SCF Done: -558.348764152 Eh
Zero-point correction 0.242730 Eh
Thermal correction to Energy 0.255679 Eh
Thermal correction to Enthalpy 0.256623 Eh
Thermal correction to Gibbs Free Energy 0.204123 Eh
Sum of electronic and zero-point Energies -558.106034 Eh
Sum of electronic and thermal Energies -558.093086 Eh
Sum of electronic and thermal Enthalpies -558.092141 Eh
Sum of electronic and thermal Free Energies -558.144642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2002 2.3689 -0.1294 2.3808

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3708 -71.1256 -87.7753 -4.1268 1.4606 -1.9656

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