GENERAL INFO

Title: 000183897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 1 O 5
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: -1204.06563975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8597 -3.3344 -4.4515 6.2539

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7493 -153.2927 -151.8846 -3.4485 2.5410 1.2940

JOB |

Energies

Energy Value Units
SCF Done: -1204.06556453 Eh
Zero-point correction 0.372100 Eh
Thermal correction to Energy 0.395530 Eh
Thermal correction to Enthalpy 0.396475 Eh
Thermal correction to Gibbs Free Energy 0.321581 Eh
Sum of electronic and zero-point Energies -1203.693465 Eh
Sum of electronic and thermal Energies -1203.670034 Eh
Sum of electronic and thermal Enthalpies -1203.669090 Eh
Sum of electronic and thermal Free Energies -1203.743984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0938 -3.2168 4.3810 6.2540

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7623 -152.6147 -152.2870 5.5078 1.7855 -0.9159

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