GENERAL INFO

Title: 000267309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO3
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: -746.929202594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5850 -1.2447 2.3398 2.7141

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4318 -108.4490 -95.8213 -7.0708 -3.6331 -5.2069

JOB |

Energies

Energy Value Units
SCF Done: -746.929205072 Eh
Zero-point correction 0.270796 Eh
Thermal correction to Energy 0.287319 Eh
Thermal correction to Enthalpy 0.288263 Eh
Thermal correction to Gibbs Free Energy 0.227270 Eh
Sum of electronic and zero-point Energies -746.658409 Eh
Sum of electronic and thermal Energies -746.641886 Eh
Sum of electronic and thermal Enthalpies -746.640942 Eh
Sum of electronic and thermal Free Energies -746.701935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5244 -1.2610 2.3456 2.7142

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6779 -108.3128 -95.9149 -7.4878 -3.6247 -5.0567

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