GENERAL INFO

Title: 000273033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170830
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: -1128.85763318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0302 -0.1575 1.4659 1.4747

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5477 -136.0911 -144.5681 -11.7607 4.7351 2.1626

JOB |

Energies

Energy Value Units
SCF Done: -1128.85763487 Eh
Zero-point correction 0.367965 Eh
Thermal correction to Energy 0.390299 Eh
Thermal correction to Enthalpy 0.391243 Eh
Thermal correction to Gibbs Free Energy 0.317533 Eh
Sum of electronic and zero-point Energies -1128.489670 Eh
Sum of electronic and thermal Energies -1128.467336 Eh
Sum of electronic and thermal Enthalpies -1128.466392 Eh
Sum of electronic and thermal Free Energies -1128.540102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0372 -0.2462 1.4545 1.4756

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3185 -138.7280 -144.1111 -11.5688 3.8759 2.9663

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