GENERAL INFO

Title: 000219562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17NO4
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: -1088.44172360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0577 5.2312 -3.0755 7.8996

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3077 -147.2203 -134.8051 2.7136 -9.1475 20.9606

JOB |

Energies

Energy Value Units
SCF Done: -1088.44165650 Eh
Zero-point correction 0.317161 Eh
Thermal correction to Energy 0.338168 Eh
Thermal correction to Enthalpy 0.339112 Eh
Thermal correction to Gibbs Free Energy 0.264370 Eh
Sum of electronic and zero-point Energies -1088.124496 Eh
Sum of electronic and thermal Energies -1088.103489 Eh
Sum of electronic and thermal Enthalpies -1088.102545 Eh
Sum of electronic and thermal Free Energies -1088.177286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4334 5.4474 -5.1785 7.9001

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0789 -130.5192 -152.5092 4.6370 2.3176 19.0535

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