GENERAL INFO

Title: 000214545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21NO4
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: -1128.91180248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2492 -0.4072 -2.6913 2.7333

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3417 -132.0499 -149.1757 13.3143 -0.6350 -5.3077

JOB |

Energies

Energy Value Units
SCF Done: -1128.91180783 Eh
Zero-point correction 0.367015 Eh
Thermal correction to Energy 0.389704 Eh
Thermal correction to Enthalpy 0.390649 Eh
Thermal correction to Gibbs Free Energy 0.314041 Eh
Sum of electronic and zero-point Energies -1128.544793 Eh
Sum of electronic and thermal Energies -1128.522103 Eh
Sum of electronic and thermal Enthalpies -1128.521159 Eh
Sum of electronic and thermal Free Energies -1128.597767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2630 0.4689 2.6800 2.7334

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6212 -132.1377 -148.8093 -13.3418 1.1751 -6.0308

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