GENERAL INFO

Title: 000047309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 1 O 4
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: -819.690050766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3385 3.1743 1.4514 3.7382

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0546 -99.5056 -94.7485 -5.7968 -2.6565 -2.9942

JOB |

Energies

Energy Value Units
SCF Done: -819.690009395 Eh
Zero-point correction 0.229812 Eh
Thermal correction to Energy 0.245962 Eh
Thermal correction to Enthalpy 0.246906 Eh
Thermal correction to Gibbs Free Energy 0.181890 Eh
Sum of electronic and zero-point Energies -819.460197 Eh
Sum of electronic and thermal Energies -819.444048 Eh
Sum of electronic and thermal Enthalpies -819.443104 Eh
Sum of electronic and thermal Free Energies -819.508120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1851 3.5453 0.0036 3.7382

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2481 -100.9396 -93.3025 -5.6490 0.0451 -0.1156

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