GENERAL INFO

Title: 000285758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H25NO6
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: -1395.74820256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9509 2.0605 -0.8374 2.4189

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4822 -167.5560 -172.2544 -0.7748 -1.8128 0.6457

JOB |

Energies

Energy Value Units
SCF Done: -1395.74819311 Eh
Zero-point correction 0.436038 Eh
Thermal correction to Energy 0.465782 Eh
Thermal correction to Enthalpy 0.466726 Eh
Thermal correction to Gibbs Free Energy 0.374775 Eh
Sum of electronic and zero-point Energies -1395.312156 Eh
Sum of electronic and thermal Energies -1395.282411 Eh
Sum of electronic and thermal Enthalpies -1395.281467 Eh
Sum of electronic and thermal Free Energies -1395.373418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9575 2.0578 -0.8365 2.4189

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6006 -167.4976 -172.2126 -0.7570 -2.2384 0.6228

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