GENERAL INFO

Title: 000179178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 22 N 2 O 3
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: -1261.26482855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8554 1.2776 -3.0633 3.8024

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1639 -163.2026 -165.0579 4.2260 -2.5214 4.0855

JOB |

Energies

Energy Value Units
SCF Done: -1261.26477618 Eh
Zero-point correction 0.399688 Eh
Thermal correction to Energy 0.426358 Eh
Thermal correction to Enthalpy 0.427302 Eh
Thermal correction to Gibbs Free Energy 0.336597 Eh
Sum of electronic and zero-point Energies -1260.865088 Eh
Sum of electronic and thermal Energies -1260.838418 Eh
Sum of electronic and thermal Enthalpies -1260.837474 Eh
Sum of electronic and thermal Free Energies -1260.928179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7103 2.1223 2.6512 3.8024

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1674 -166.3604 -162.1989 -4.2598 -1.5655 -3.3196

Report data Creative Commons License
This HTML file Creative Commons License