GENERAL INFO

Title: 000146849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -822.029667763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9225 -0.7823 -2.6638 2.9255

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6281 -102.4831 -96.9995 2.3600 -2.4960 1.5668

JOB |

Energies

Energy Value Units
SCF Done: -822.029639635 Eh
Zero-point correction 0.274181 Eh
Thermal correction to Energy 0.292956 Eh
Thermal correction to Enthalpy 0.293901 Eh
Thermal correction to Gibbs Free Energy 0.222689 Eh
Sum of electronic and zero-point Energies -821.755458 Eh
Sum of electronic and thermal Energies -821.736683 Eh
Sum of electronic and thermal Enthalpies -821.735739 Eh
Sum of electronic and thermal Free Energies -821.806951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9123 2.7604 -0.3275 2.9256

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2657 -96.6441 -102.9686 2.1066 0.4179 -1.0222

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