GENERAL INFO

Title: 000237294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17NO5
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: -1125.50162838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8530 -2.0273 0.0500 3.5003

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.7387 -140.0503 -140.7124 9.5326 0.8813 -0.3367

JOB |

Energies

Energy Value Units
SCF Done: -1125.50159515 Eh
Zero-point correction 0.312570 Eh
Thermal correction to Energy 0.335251 Eh
Thermal correction to Enthalpy 0.336196 Eh
Thermal correction to Gibbs Free Energy 0.256152 Eh
Sum of electronic and zero-point Energies -1125.189025 Eh
Sum of electronic and thermal Energies -1125.166344 Eh
Sum of electronic and thermal Enthalpies -1125.165400 Eh
Sum of electronic and thermal Free Energies -1125.245443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8939 -1.9691 -0.0040 3.5003

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0941 -140.6100 -140.6946 10.1270 -0.0356 -0.0289

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