GENERAL INFO

Title: 000275192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21NO5
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: -1204.00145043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3913 -0.0201 3.4764 4.8566

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6522 -142.7711 -157.4536 -3.1943 10.2512 -13.1629

JOB |

Energies

Energy Value Units
SCF Done: -1204.00148057 Eh
Zero-point correction 0.368496 Eh
Thermal correction to Energy 0.393930 Eh
Thermal correction to Enthalpy 0.394874 Eh
Thermal correction to Gibbs Free Energy 0.311195 Eh
Sum of electronic and zero-point Energies -1203.632985 Eh
Sum of electronic and thermal Energies -1203.607551 Eh
Sum of electronic and thermal Enthalpies -1203.606607 Eh
Sum of electronic and thermal Free Energies -1203.690286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2750 -0.7298 3.5118 4.8570

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8766 -146.2327 -154.1336 -3.1740 -8.9709 15.7371

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