GENERAL INFO

Title: 000060250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 N 2 O 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -956.591192184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6415 -1.2929 -1.0171 3.9958

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8910 -121.5983 -124.1943 -4.7902 0.4289 4.5970

JOB |

Energies

Energy Value Units
SCF Done: -956.591121616 Eh
Zero-point correction 0.342801 Eh
Thermal correction to Energy 0.362640 Eh
Thermal correction to Enthalpy 0.363584 Eh
Thermal correction to Gibbs Free Energy 0.289734 Eh
Sum of electronic and zero-point Energies -956.248320 Eh
Sum of electronic and thermal Energies -956.228482 Eh
Sum of electronic and thermal Enthalpies -956.227538 Eh
Sum of electronic and thermal Free Energies -956.301387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1064 2.1923 -1.2296 3.9960

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3128 -128.5710 -125.8044 10.5364 2.3967 2.1916

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