GENERAL INFO

Title: 000240992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148241
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: -1088.45676706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0977 7.0228 1.4104 7.1637

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5943 -151.4183 -129.7147 4.9806 -2.3331 -5.2000

JOB |

Energies

Energy Value Units
SCF Done: -1088.45671612 Eh
Zero-point correction 0.313769 Eh
Thermal correction to Energy 0.336396 Eh
Thermal correction to Enthalpy 0.337340 Eh
Thermal correction to Gibbs Free Energy 0.258332 Eh
Sum of electronic and zero-point Energies -1088.142947 Eh
Sum of electronic and thermal Energies -1088.120320 Eh
Sum of electronic and thermal Enthalpies -1088.119376 Eh
Sum of electronic and thermal Free Energies -1088.198384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9809 5.5417 4.4312 7.1630

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7196 -144.1129 -139.5760 2.5581 -2.0436 -12.9450

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