GENERAL INFO

Title: 000153399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 1 O 7
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: -1276.99897509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3914 -1.2128 -1.6648 3.1561

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1155 -131.9118 -158.9766 1.1616 -2.5927 -1.3453

JOB |

Energies

Energy Value Units
SCF Done: -1276.99900440 Eh
Zero-point correction 0.345763 Eh
Thermal correction to Energy 0.369426 Eh
Thermal correction to Enthalpy 0.370370 Eh
Thermal correction to Gibbs Free Energy 0.291571 Eh
Sum of electronic and zero-point Energies -1276.653241 Eh
Sum of electronic and thermal Energies -1276.629578 Eh
Sum of electronic and thermal Enthalpies -1276.628634 Eh
Sum of electronic and thermal Free Energies -1276.707434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3541 1.2709 -1.6746 3.1561

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3681 -131.8847 -159.1341 1.6417 2.1025 1.2424

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