GENERAL INFO

Title: 000193224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 1 O 5
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: -1125.59441775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8931 -3.0190 -3.9259 6.2994

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0462 -140.2494 -138.0141 -9.8323 -10.1441 -6.8787

JOB |

Energies

Energy Value Units
SCF Done: -1125.59439710 Eh
Zero-point correction 0.313890 Eh
Thermal correction to Energy 0.335589 Eh
Thermal correction to Enthalpy 0.336534 Eh
Thermal correction to Gibbs Free Energy 0.257404 Eh
Sum of electronic and zero-point Energies -1125.280507 Eh
Sum of electronic and thermal Energies -1125.258808 Eh
Sum of electronic and thermal Enthalpies -1125.257863 Eh
Sum of electronic and thermal Free Energies -1125.336993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2006 -4.7808 2.5648 6.2990

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8817 -146.2599 -133.2114 9.7481 -3.4769 4.0158

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