GENERAL INFO

Title: 000089345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58151
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: -955.408037957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3240 -0.5820 -1.0975 2.6352

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4665 -122.1575 -127.5600 6.9738 10.2027 3.5829

JOB |

Energies

Energy Value Units
SCF Done: -955.408023499 Eh
Zero-point correction 0.319472 Eh
Thermal correction to Energy 0.339320 Eh
Thermal correction to Enthalpy 0.340264 Eh
Thermal correction to Gibbs Free Energy 0.268931 Eh
Sum of electronic and zero-point Energies -955.088551 Eh
Sum of electronic and thermal Energies -955.068704 Eh
Sum of electronic and thermal Enthalpies -955.067760 Eh
Sum of electronic and thermal Free Energies -955.139092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4042 0.4758 -0.9680 2.6351

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7647 -122.6754 -128.6461 6.2694 -8.7262 -2.6259

Report data Creative Commons License
This HTML file Creative Commons License