GENERAL INFO

Title: 000180749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106594
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: -1205.14933783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9306 2.1453 4.0613 4.6864

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8548 -131.9186 -151.8918 -10.0656 13.2780 6.3262

JOB |

Energies

Energy Value Units
SCF Done: -1205.14932355 Eh
Zero-point correction 0.392595 Eh
Thermal correction to Energy 0.417581 Eh
Thermal correction to Enthalpy 0.418526 Eh
Thermal correction to Gibbs Free Energy 0.339186 Eh
Sum of electronic and zero-point Energies -1204.756729 Eh
Sum of electronic and thermal Energies -1204.731742 Eh
Sum of electronic and thermal Enthalpies -1204.730798 Eh
Sum of electronic and thermal Free Energies -1204.810138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6750 -2.1515 -4.1084 4.6865

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9600 -131.2553 -152.2658 9.4581 -13.0533 7.0198

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