GENERAL INFO

Title: 000111218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -894.894903856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1083 1.2527 -3.5406 3.7572

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7160 -96.2719 -114.3069 9.6539 -2.6069 3.4551

JOB |

Energies

Energy Value Units
SCF Done: -894.894926518 Eh
Zero-point correction 0.235812 Eh
Thermal correction to Energy 0.253336 Eh
Thermal correction to Enthalpy 0.254280 Eh
Thermal correction to Gibbs Free Energy 0.186028 Eh
Sum of electronic and zero-point Energies -894.659114 Eh
Sum of electronic and thermal Energies -894.641590 Eh
Sum of electronic and thermal Enthalpies -894.640646 Eh
Sum of electronic and thermal Free Energies -894.708899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1305 1.5128 -3.4366 3.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3392 -97.1955 -113.8540 9.4341 -1.6046 4.5938

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