GENERAL INFO

Title: 000243585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO3
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: -707.689481924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9084 -5.7243 0.2696 6.4265

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4208 -93.3610 -91.8680 -7.2891 -0.2105 -1.1508

JOB |

Energies

Energy Value Units
SCF Done: -707.689485560 Eh
Zero-point correction 0.243617 Eh
Thermal correction to Energy 0.259291 Eh
Thermal correction to Enthalpy 0.260235 Eh
Thermal correction to Gibbs Free Energy 0.200028 Eh
Sum of electronic and zero-point Energies -707.445869 Eh
Sum of electronic and thermal Energies -707.430195 Eh
Sum of electronic and thermal Enthalpies -707.429251 Eh
Sum of electronic and thermal Free Energies -707.489458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9701 -5.6989 0.0007 6.4265

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5726 -92.9464 -91.9796 -7.5138 -0.0098 -0.0068

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