GENERAL INFO

Title: 000132565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 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: -1205.18664642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6020 -2.4546 1.0958 4.4945

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9593 -149.3404 -131.4982 -4.9828 -10.0154 -6.7151

JOB |

Energies

Energy Value Units
SCF Done: -1205.18663589 Eh
Zero-point correction 0.390991 Eh
Thermal correction to Energy 0.417234 Eh
Thermal correction to Enthalpy 0.418179 Eh
Thermal correction to Gibbs Free Energy 0.333395 Eh
Sum of electronic and zero-point Energies -1204.795645 Eh
Sum of electronic and thermal Energies -1204.769402 Eh
Sum of electronic and thermal Enthalpies -1204.768457 Eh
Sum of electronic and thermal Free Energies -1204.853240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9948 -1.7991 -1.0021 4.4943

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4481 -140.4910 -147.0050 7.4756 -15.9663 -7.0033

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