GENERAL INFO

Title: 000016573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 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: -1130.07525308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0538 2.3576 1.6453 2.8754

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5689 -133.2947 -147.0038 18.9442 -1.5126 0.4201

JOB |

Energies

Energy Value Units
SCF Done: -1130.07520698 Eh
Zero-point correction 0.389587 Eh
Thermal correction to Energy 0.413383 Eh
Thermal correction to Enthalpy 0.414327 Eh
Thermal correction to Gibbs Free Energy 0.337486 Eh
Sum of electronic and zero-point Energies -1129.685620 Eh
Sum of electronic and thermal Energies -1129.661824 Eh
Sum of electronic and thermal Enthalpies -1129.660880 Eh
Sum of electronic and thermal Free Energies -1129.737721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1135 2.3243 -1.6894 2.8757

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2791 -136.4970 -146.7206 -19.1273 -0.9668 -1.3467

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