GENERAL INFO

Title: 000161661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -879.321349258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3515 -0.9846 -1.8208 2.4722

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1911 -115.6286 -123.2946 3.8060 -9.1406 -0.1042

JOB |

Energies

Energy Value Units
SCF Done: -879.321407811 Eh
Zero-point correction 0.312189 Eh
Thermal correction to Energy 0.329309 Eh
Thermal correction to Enthalpy 0.330253 Eh
Thermal correction to Gibbs Free Energy 0.266136 Eh
Sum of electronic and zero-point Energies -879.009218 Eh
Sum of electronic and thermal Energies -878.992099 Eh
Sum of electronic and thermal Enthalpies -878.991154 Eh
Sum of electronic and thermal Free Energies -879.055272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3624 -1.1579 -1.7076 2.4724

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2879 -115.8249 -123.5127 1.5644 -8.5200 -0.5864

Report data Creative Commons License
This HTML file Creative Commons License