GENERAL INFO

Title: 000067318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: -1206.41689580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1631 1.9591 2.8105 3.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8205 -164.1688 -138.5320 8.7513 -2.9220 -1.8952

JOB |

Energies

Energy Value Units
SCF Done: -1206.41691485 Eh
Zero-point correction 0.414169 Eh
Thermal correction to Energy 0.441159 Eh
Thermal correction to Enthalpy 0.442103 Eh
Thermal correction to Gibbs Free Energy 0.353750 Eh
Sum of electronic and zero-point Energies -1206.002746 Eh
Sum of electronic and thermal Energies -1205.975756 Eh
Sum of electronic and thermal Enthalpies -1205.974811 Eh
Sum of electronic and thermal Free Energies -1206.063164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4356 -1.9123 -2.7163 3.6188

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0806 -162.7552 -138.4910 -10.6391 3.2813 -1.2462

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