GENERAL INFO

Title: 000286419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21NO5
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: -1242.13961109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7350 -0.0154 -6.4156 7.9737

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5642 -158.5666 -155.4910 -18.3992 -30.2696 -3.8139

JOB |

Energies

Energy Value Units
SCF Done: -1242.13955112 Eh
Zero-point correction 0.378262 Eh
Thermal correction to Energy 0.402154 Eh
Thermal correction to Enthalpy 0.403098 Eh
Thermal correction to Gibbs Free Energy 0.321162 Eh
Sum of electronic and zero-point Energies -1241.761289 Eh
Sum of electronic and thermal Energies -1241.737397 Eh
Sum of electronic and thermal Enthalpies -1241.736453 Eh
Sum of electronic and thermal Free Energies -1241.818389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4614 4.9560 -3.0309 7.9734

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2980 -144.8254 -156.6885 -26.9988 -1.5106 2.1335

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