GENERAL INFO

Title: 000291726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17NO5
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: -1163.53575152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3302 4.6112 -0.1804 6.3283

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8251 -158.3596 -146.1633 -11.7708 -8.4259 -12.2971

JOB |

Energies

Energy Value Units
SCF Done: -1163.53576763 Eh
Zero-point correction 0.317395 Eh
Thermal correction to Energy 0.341164 Eh
Thermal correction to Enthalpy 0.342108 Eh
Thermal correction to Gibbs Free Energy 0.260330 Eh
Sum of electronic and zero-point Energies -1163.218373 Eh
Sum of electronic and thermal Energies -1163.194604 Eh
Sum of electronic and thermal Enthalpies -1163.193660 Eh
Sum of electronic and thermal Free Energies -1163.275437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7984 -5.0524 0.3101 6.3285

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1558 -155.9477 -149.0444 -6.9832 12.1328 14.3907

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