GENERAL INFO

Title: 000152214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -442.969219729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1766 -0.7729 -0.1738 1.4185

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3486 -66.8019 -64.2106 -0.6631 -2.6888 -1.8603

JOB |

Energies

Energy Value Units
SCF Done: -442.969185935 Eh
Zero-point correction 0.204547 Eh
Thermal correction to Energy 0.213641 Eh
Thermal correction to Enthalpy 0.214585 Eh
Thermal correction to Gibbs Free Energy 0.170758 Eh
Sum of electronic and zero-point Energies -442.764639 Eh
Sum of electronic and thermal Energies -442.755545 Eh
Sum of electronic and thermal Enthalpies -442.754601 Eh
Sum of electronic and thermal Free Energies -442.798428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2034 -0.3606 -0.6582 1.4183

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6151 -63.4391 -67.6180 1.7163 -1.9465 -1.0801

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