GENERAL INFO

Title: 000221307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129859
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: -1163.54708097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2492 -1.7752 0.4963 1.8600

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3074 -134.9652 -144.9047 1.1352 -0.8744 0.6304

JOB |

Energies

Energy Value Units
SCF Done: -1163.54713334 Eh
Zero-point correction 0.318736 Eh
Thermal correction to Energy 0.340124 Eh
Thermal correction to Enthalpy 0.341068 Eh
Thermal correction to Gibbs Free Energy 0.267735 Eh
Sum of electronic and zero-point Energies -1163.228397 Eh
Sum of electronic and thermal Energies -1163.207009 Eh
Sum of electronic and thermal Enthalpies -1163.206065 Eh
Sum of electronic and thermal Free Energies -1163.279399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2944 -1.8361 -0.0465 1.8601

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3047 -136.6127 -143.7068 0.4746 1.4373 3.0797

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