GENERAL INFO

Title: 000023282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -536.712495332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9618 0.2950 0.2301 5.9736

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.7388 -60.1709 -74.5981 6.9463 0.9593 4.4310

JOB |

Energies

Energy Value Units
SCF Done: -536.712495677 Eh
Zero-point correction 0.241435 Eh
Thermal correction to Energy 0.253182 Eh
Thermal correction to Enthalpy 0.254127 Eh
Thermal correction to Gibbs Free Energy 0.204492 Eh
Sum of electronic and zero-point Energies -536.471061 Eh
Sum of electronic and thermal Energies -536.459313 Eh
Sum of electronic and thermal Enthalpies -536.458369 Eh
Sum of electronic and thermal Free Energies -536.508004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0895 -0.4772 -0.0016 5.1118

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.5303 -59.0978 -75.8678 -6.3869 -0.0096 0.0025

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