GENERAL INFO

Title: 000096932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 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: -1202.80762616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4564 1.0814 1.9678 2.6763

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0308 -144.0930 -142.7639 0.0898 -9.6870 -9.9430

JOB |

Energies

Energy Value Units
SCF Done: -1202.80762310 Eh
Zero-point correction 0.346201 Eh
Thermal correction to Energy 0.371019 Eh
Thermal correction to Enthalpy 0.371963 Eh
Thermal correction to Gibbs Free Energy 0.290259 Eh
Sum of electronic and zero-point Energies -1202.461422 Eh
Sum of electronic and thermal Energies -1202.436604 Eh
Sum of electronic and thermal Enthalpies -1202.435660 Eh
Sum of electronic and thermal Free Energies -1202.517364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3747 0.8377 2.1379 2.6762

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0757 -131.1813 -154.3604 9.0462 6.0255 1.2854

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