GENERAL INFO

Title: 000039795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -857.907747251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4434 2.1587 -1.4899 3.5847

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6268 -91.8477 -98.9135 -4.3210 -1.3129 0.8743

JOB |

Energies

Energy Value Units
SCF Done: -857.907666953 Eh
Zero-point correction 0.255680 Eh
Thermal correction to Energy 0.270040 Eh
Thermal correction to Enthalpy 0.270984 Eh
Thermal correction to Gibbs Free Energy 0.214305 Eh
Sum of electronic and zero-point Energies -857.651987 Eh
Sum of electronic and thermal Energies -857.637627 Eh
Sum of electronic and thermal Enthalpies -857.636683 Eh
Sum of electronic and thermal Free Energies -857.693362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5981 2.0347 1.3999 3.5847

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1380 -91.6385 -99.3741 4.1099 -3.1392 0.0303

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