GENERAL INFO

Title: 000103727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83542
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: -956.577340734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6858 0.1817 3.3992 3.4724

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3146 -111.2890 -124.0795 -4.0725 2.4829 1.7100

JOB |

Energies

Energy Value Units
SCF Done: -956.577313249 Eh
Zero-point correction 0.343008 Eh
Thermal correction to Energy 0.362945 Eh
Thermal correction to Enthalpy 0.363890 Eh
Thermal correction to Gibbs Free Energy 0.292300 Eh
Sum of electronic and zero-point Energies -956.234306 Eh
Sum of electronic and thermal Energies -956.214368 Eh
Sum of electronic and thermal Enthalpies -956.213424 Eh
Sum of electronic and thermal Free Energies -956.285013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0647 0.2104 -3.4653 3.4723

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0268 -120.2900 -123.7830 7.6191 0.3385 4.0128

Report data Creative Commons License
This HTML file Creative Commons License