GENERAL INFO

Title: 000003700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1778
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: -1128.92714581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9834 -0.8725 0.2511 1.3384

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3324 -149.5866 -144.8419 -8.9109 4.9039 -3.8642

JOB |

Energies

Energy Value Units
SCF Done: -1128.92718184 Eh
Zero-point correction 0.364866 Eh
Thermal correction to Energy 0.389701 Eh
Thermal correction to Enthalpy 0.390646 Eh
Thermal correction to Gibbs Free Energy 0.310520 Eh
Sum of electronic and zero-point Energies -1128.562316 Eh
Sum of electronic and thermal Energies -1128.537480 Eh
Sum of electronic and thermal Enthalpies -1128.536536 Eh
Sum of electronic and thermal Free Energies -1128.616662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9395 0.9432 0.1378 1.3384

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3586 -146.4664 -148.9452 7.4390 1.6671 -4.0095

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