GENERAL INFO

Title: 000010153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7825
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: -1130.06323324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7455 2.2328 1.1514 3.7214

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0334 -122.7837 -145.8592 -2.2505 -2.7107 -0.4501

JOB |

Energies

Energy Value Units
SCF Done: -1130.06326716 Eh
Zero-point correction 0.389209 Eh
Thermal correction to Energy 0.412925 Eh
Thermal correction to Enthalpy 0.413869 Eh
Thermal correction to Gibbs Free Energy 0.337728 Eh
Sum of electronic and zero-point Energies -1129.674058 Eh
Sum of electronic and thermal Energies -1129.650342 Eh
Sum of electronic and thermal Enthalpies -1129.649398 Eh
Sum of electronic and thermal Free Energies -1129.725539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9270 1.9580 1.2021 3.7211

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1623 -123.2929 -146.0374 -3.2450 -2.6333 -0.1539

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