GENERAL INFO

Title: 000289593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183283
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: -707.659661159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4027 4.2531 2.3070 5.0377

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4177 -91.6221 -88.4676 -16.5639 -7.1641 -5.1893

JOB |

Energies

Energy Value Units
SCF Done: -707.659677944 Eh
Zero-point correction 0.246188 Eh
Thermal correction to Energy 0.259954 Eh
Thermal correction to Enthalpy 0.260898 Eh
Thermal correction to Gibbs Free Energy 0.205120 Eh
Sum of electronic and zero-point Energies -707.413490 Eh
Sum of electronic and thermal Energies -707.399724 Eh
Sum of electronic and thermal Enthalpies -707.398780 Eh
Sum of electronic and thermal Free Energies -707.454558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3153 3.1174 -3.7329 5.0381

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5160 -88.1507 -90.7859 12.2064 -12.4047 4.3615

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