GENERAL INFO

Title: 000264140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21NO6
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: -1317.19889083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2632 -3.4286 0.6294 3.7077

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4846 -159.9826 -162.1748 6.8523 4.0179 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1317.19884339 Eh
Zero-point correction 0.379409 Eh
Thermal correction to Energy 0.405416 Eh
Thermal correction to Enthalpy 0.406360 Eh
Thermal correction to Gibbs Free Energy 0.320517 Eh
Sum of electronic and zero-point Energies -1316.819435 Eh
Sum of electronic and thermal Energies -1316.793428 Eh
Sum of electronic and thermal Enthalpies -1316.792484 Eh
Sum of electronic and thermal Free Energies -1316.878327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2491 3.3371 -1.0262 3.7081

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7512 -160.0530 -161.8254 -8.1573 -4.3802 -0.0458

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