GENERAL INFO

Title: 000170868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105706
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: -558.350851618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0141 -0.1935 -0.5820 3.0758

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6045 -76.5573 -86.4123 -1.9541 3.1376 0.6006

JOB |

Energies

Energy Value Units
SCF Done: -558.350864058 Eh
Zero-point correction 0.242732 Eh
Thermal correction to Energy 0.255955 Eh
Thermal correction to Enthalpy 0.256899 Eh
Thermal correction to Gibbs Free Energy 0.201778 Eh
Sum of electronic and zero-point Energies -558.108132 Eh
Sum of electronic and thermal Energies -558.094909 Eh
Sum of electronic and thermal Enthalpies -558.093965 Eh
Sum of electronic and thermal Free Energies -558.149086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9971 0.5051 -0.4721 3.0758

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1065 -76.8006 -86.5580 -1.5583 -3.1074 0.4116

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