GENERAL INFO

Title: 000296523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189706
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: -1127.66313950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1327 1.6210 0.3217 3.5419

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7319 -146.9810 -141.1098 2.3568 -0.3817 -3.1160

JOB |

Energies

Energy Value Units
SCF Done: -1127.66314903 Eh
Zero-point correction 0.346070 Eh
Thermal correction to Energy 0.367631 Eh
Thermal correction to Enthalpy 0.368575 Eh
Thermal correction to Gibbs Free Energy 0.295441 Eh
Sum of electronic and zero-point Energies -1127.317079 Eh
Sum of electronic and thermal Energies -1127.295518 Eh
Sum of electronic and thermal Enthalpies -1127.294574 Eh
Sum of electronic and thermal Free Energies -1127.367708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1459 1.6219 -0.1260 3.5416

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0283 -147.8091 -140.4021 -1.8998 -0.5085 2.1869

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