GENERAL INFO

Title: 000020186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -820.869778083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8996 2.4432 -1.3914 3.3932

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4486 -90.0371 -106.9971 -0.2811 -0.9310 -4.9072

JOB |

Energies

Energy Value Units
SCF Done: -820.869767572 Eh
Zero-point correction 0.250581 Eh
Thermal correction to Energy 0.268444 Eh
Thermal correction to Enthalpy 0.269388 Eh
Thermal correction to Gibbs Free Energy 0.202637 Eh
Sum of electronic and zero-point Energies -820.619187 Eh
Sum of electronic and thermal Energies -820.601324 Eh
Sum of electronic and thermal Enthalpies -820.600379 Eh
Sum of electronic and thermal Free Energies -820.667130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7828 2.5987 -1.2579 3.3932

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0663 -89.5463 -107.3208 -0.5075 -1.7282 -3.7832

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