GENERAL INFO

Title: 000028822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 N 2 O 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: -881.407748986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7691 1.9271 2.8345 3.8572

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6078 -120.3229 -114.0795 -3.8618 8.1570 -3.3368

JOB |

Energies

Energy Value Units
SCF Done: -881.407753289 Eh
Zero-point correction 0.337152 Eh
Thermal correction to Energy 0.356081 Eh
Thermal correction to Enthalpy 0.357025 Eh
Thermal correction to Gibbs Free Energy 0.287709 Eh
Sum of electronic and zero-point Energies -881.070601 Eh
Sum of electronic and thermal Energies -881.051672 Eh
Sum of electronic and thermal Enthalpies -881.050728 Eh
Sum of electronic and thermal Free Energies -881.120044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4548 2.2081 -2.8069 3.8563

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0907 -119.2134 -114.2119 3.7743 8.2778 4.2389

Report data Creative Commons License
This HTML file Creative Commons License