GENERAL INFO

Title: 000034458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 1 O 4
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: -1128.85812772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4063 -0.7468 0.4750 0.9739

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3049 -135.4686 -148.3261 -8.6648 7.0108 1.4487

JOB |

Energies

Energy Value Units
SCF Done: -1128.85813669 Eh
Zero-point correction 0.368586 Eh
Thermal correction to Energy 0.390672 Eh
Thermal correction to Enthalpy 0.391616 Eh
Thermal correction to Gibbs Free Energy 0.317457 Eh
Sum of electronic and zero-point Energies -1128.489551 Eh
Sum of electronic and thermal Energies -1128.467465 Eh
Sum of electronic and thermal Enthalpies -1128.466520 Eh
Sum of electronic and thermal Free Energies -1128.540679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4117 0.7427 0.4768 0.9739

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2660 -135.6312 -148.3096 -8.5661 -7.0007 -1.5008

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