GENERAL INFO

Title: 000146867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -707.639168748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6784 -3.9539 0.2719 4.0209

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6422 -85.8217 -92.4161 -3.7294 0.9531 1.6472

JOB |

Energies

Energy Value Units
SCF Done: -707.639164297 Eh
Zero-point correction 0.241923 Eh
Thermal correction to Energy 0.257991 Eh
Thermal correction to Enthalpy 0.258935 Eh
Thermal correction to Gibbs Free Energy 0.196298 Eh
Sum of electronic and zero-point Energies -707.397241 Eh
Sum of electronic and thermal Energies -707.381174 Eh
Sum of electronic and thermal Enthalpies -707.380229 Eh
Sum of electronic and thermal Free Energies -707.442866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6888 3.9616 -0.0112 4.0211

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6658 -87.0656 -92.0592 -3.7719 -1.8984 -1.5327

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