GENERAL INFO

Title: 000005635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 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: -1126.69306101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2802 3.5354 -4.1014 5.8754

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5948 -137.5215 -145.8390 -1.2892 2.3209 16.0917

JOB |

Energies

Energy Value Units
SCF Done: -1126.69302340 Eh
Zero-point correction 0.338905 Eh
Thermal correction to Energy 0.359737 Eh
Thermal correction to Enthalpy 0.360681 Eh
Thermal correction to Gibbs Free Energy 0.289284 Eh
Sum of electronic and zero-point Energies -1126.354119 Eh
Sum of electronic and thermal Energies -1126.333286 Eh
Sum of electronic and thermal Enthalpies -1126.332342 Eh
Sum of electronic and thermal Free Energies -1126.403739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5281 3.2582 -4.1847 5.8753

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7600 -136.6453 -146.7870 -2.0360 3.5129 15.8131

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