GENERAL INFO

Title: 000299264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21NO4
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: -1128.93158399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9012 3.5982 -0.4140 3.7324

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4080 -133.5875 -158.2883 6.8382 9.3761 -1.9790

JOB |

Energies

Energy Value Units
SCF Done: -1128.93155419 Eh
Zero-point correction 0.364419 Eh
Thermal correction to Energy 0.388923 Eh
Thermal correction to Enthalpy 0.389867 Eh
Thermal correction to Gibbs Free Energy 0.308438 Eh
Sum of electronic and zero-point Energies -1128.567136 Eh
Sum of electronic and thermal Energies -1128.542631 Eh
Sum of electronic and thermal Enthalpies -1128.541687 Eh
Sum of electronic and thermal Free Energies -1128.623117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2940 -3.7137 0.2351 3.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0658 -135.8416 -151.4625 -4.5649 -18.4519 -0.5026

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