GENERAL INFO

Title: 000296809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19NO4
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: -1127.72656077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2120 1.3260 1.7334 2.1927

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6687 -137.9292 -133.6353 11.1938 -13.2040 1.6231

JOB |

Energies

Energy Value Units
SCF Done: -1127.72659795 Eh
Zero-point correction 0.343883 Eh
Thermal correction to Energy 0.367316 Eh
Thermal correction to Enthalpy 0.368261 Eh
Thermal correction to Gibbs Free Energy 0.286997 Eh
Sum of electronic and zero-point Energies -1127.382715 Eh
Sum of electronic and thermal Energies -1127.359282 Eh
Sum of electronic and thermal Enthalpies -1127.358337 Eh
Sum of electronic and thermal Free Energies -1127.439601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2901 1.8526 1.1362 2.1925

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1936 -138.0236 -142.3855 3.2104 -10.9422 5.4937

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