GENERAL INFO

Title: 000271940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22N2O3
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: -1185.14382826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3078 3.2264 -4.0846 5.2142

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0411 -157.6150 -145.8340 -3.5227 -3.3011 -2.4856

JOB |

Energies

Energy Value Units
SCF Done: -1185.14380394 Eh
Zero-point correction 0.389601 Eh
Thermal correction to Energy 0.414800 Eh
Thermal correction to Enthalpy 0.415745 Eh
Thermal correction to Gibbs Free Energy 0.331585 Eh
Sum of electronic and zero-point Energies -1184.754203 Eh
Sum of electronic and thermal Energies -1184.729004 Eh
Sum of electronic and thermal Enthalpies -1184.728059 Eh
Sum of electronic and thermal Free Energies -1184.812219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2906 -5.0502 -1.2657 5.2145

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4876 -146.0722 -157.4283 0.0872 3.3000 -1.7709

Report data Creative Commons License
This HTML file Creative Commons License