GENERAL INFO

Title: 000239188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144918
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: -707.709739566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2044 -3.6938 0.7508 3.9570

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5944 -81.6019 -91.9547 -2.3004 0.1990 -1.5123

JOB |

Energies

Energy Value Units
SCF Done: -707.709743513 Eh
Zero-point correction 0.243520 Eh
Thermal correction to Energy 0.259156 Eh
Thermal correction to Enthalpy 0.260100 Eh
Thermal correction to Gibbs Free Energy 0.199808 Eh
Sum of electronic and zero-point Energies -707.466223 Eh
Sum of electronic and thermal Energies -707.450588 Eh
Sum of electronic and thermal Enthalpies -707.449644 Eh
Sum of electronic and thermal Free Energies -707.509936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1420 -3.7760 0.3070 3.9568

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8077 -81.8175 -92.1551 -2.8052 0.1827 -0.3620

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