GENERAL INFO

Title: 000290781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H25N3O5
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: -1582.21451571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5104 -3.9345 0.4143 6.7835

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4940 -220.4020 -193.7832 2.1925 -2.5019 -2.1247

JOB |

Energies

Energy Value Units
SCF Done: -1582.21446522 Eh
Zero-point correction 0.466512 Eh
Thermal correction to Energy 0.497974 Eh
Thermal correction to Enthalpy 0.498918 Eh
Thermal correction to Gibbs Free Energy 0.400842 Eh
Sum of electronic and zero-point Energies -1581.747953 Eh
Sum of electronic and thermal Energies -1581.716491 Eh
Sum of electronic and thermal Enthalpies -1581.715547 Eh
Sum of electronic and thermal Free Energies -1581.813623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1267 -4.3518 -0.8870 6.7829

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5707 -218.6910 -193.8875 -7.9873 -2.0179 -1.6096

Report data Creative Commons License
This HTML file Creative Commons License