GENERAL INFO

Title: 000246153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17NO3
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: -708.794031770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7080 -0.5333 0.3142 0.9404

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9809 -78.0243 -89.7556 -2.0465 -7.7322 2.0171

JOB |

Energies

Energy Value Units
SCF Done: -708.794051888 Eh
Zero-point correction 0.263919 Eh
Thermal correction to Energy 0.280809 Eh
Thermal correction to Enthalpy 0.281753 Eh
Thermal correction to Gibbs Free Energy 0.218979 Eh
Sum of electronic and zero-point Energies -708.530133 Eh
Sum of electronic and thermal Energies -708.513243 Eh
Sum of electronic and thermal Enthalpies -708.512299 Eh
Sum of electronic and thermal Free Energies -708.575073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6978 -0.5217 -0.3544 0.9406

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8605 -77.4287 -89.3602 2.1307 -6.9891 -0.7715

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