GENERAL INFO

Title: 000092538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -955.405166091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1510 -0.0103 -0.0058 4.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3042 -113.5623 -136.3671 0.0109 0.0161 9.7163

JOB |

Energies

Energy Value Units
SCF Done: -955.405140641 Eh
Zero-point correction 0.319227 Eh
Thermal correction to Energy 0.339037 Eh
Thermal correction to Enthalpy 0.339981 Eh
Thermal correction to Gibbs Free Energy 0.272218 Eh
Sum of electronic and zero-point Energies -955.085914 Eh
Sum of electronic and thermal Energies -955.066104 Eh
Sum of electronic and thermal Enthalpies -955.065160 Eh
Sum of electronic and thermal Free Energies -955.132922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1512 0.0202 -0.0066 4.1512

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9613 -114.4283 -135.5010 -0.0188 -0.0395 -10.6496

Report data Creative Commons License
This HTML file Creative Commons License