GENERAL INFO

Title: 000015179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12642
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: -558.265756605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4239 -0.0489 -0.8965 0.9929

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1118 -78.9870 -82.6500 0.0446 2.0932 -1.2635

JOB |

Energies

Energy Value Units
SCF Done: -558.265794943 Eh
Zero-point correction 0.241462 Eh
Thermal correction to Energy 0.254549 Eh
Thermal correction to Enthalpy 0.255493 Eh
Thermal correction to Gibbs Free Energy 0.201708 Eh
Sum of electronic and zero-point Energies -558.024333 Eh
Sum of electronic and thermal Energies -558.011246 Eh
Sum of electronic and thermal Enthalpies -558.010302 Eh
Sum of electronic and thermal Free Energies -558.064087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4152 -0.0178 0.9019 0.9931

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0384 -78.7935 -82.9521 0.1116 -2.0184 -0.9829

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