GENERAL INFO

Title: 000051903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 1 O 3
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: -746.966358106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2230 3.4207 -0.6288 3.4851

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4502 -93.3040 -98.0808 4.4505 -0.4386 -1.1605

JOB |

Energies

Energy Value Units
SCF Done: -746.966363310 Eh
Zero-point correction 0.271320 Eh
Thermal correction to Energy 0.288431 Eh
Thermal correction to Enthalpy 0.289375 Eh
Thermal correction to Gibbs Free Energy 0.225328 Eh
Sum of electronic and zero-point Energies -746.695043 Eh
Sum of electronic and thermal Energies -746.677932 Eh
Sum of electronic and thermal Enthalpies -746.676988 Eh
Sum of electronic and thermal Free Energies -746.741036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2182 3.4020 0.7242 3.4851

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4391 -93.2062 -98.3191 -4.5529 -0.8736 0.6016

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