GENERAL INFO

Title: 000292028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181437
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: -1125.57784508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3723 1.4339 0.9402 2.9271

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1686 -140.9023 -141.4694 -0.9287 -8.8614 11.1010

JOB |

Energies

Energy Value Units
SCF Done: -1125.57782103 Eh
Zero-point correction 0.312756 Eh
Thermal correction to Energy 0.335060 Eh
Thermal correction to Enthalpy 0.336004 Eh
Thermal correction to Gibbs Free Energy 0.257140 Eh
Sum of electronic and zero-point Energies -1125.265065 Eh
Sum of electronic and thermal Energies -1125.242761 Eh
Sum of electronic and thermal Enthalpies -1125.241817 Eh
Sum of electronic and thermal Free Energies -1125.320681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1794 1.8788 0.5368 2.9270

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5832 -134.4705 -147.0817 -5.2983 -7.7813 10.1598

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