GENERAL INFO

Title: 000110082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89128
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: -707.596184135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0879 -0.1175 -0.0018 8.0888

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6938 -78.4511 -90.0182 4.3962 -0.0075 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -707.596177875 Eh
Zero-point correction 0.242049 Eh
Thermal correction to Energy 0.257795 Eh
Thermal correction to Enthalpy 0.258739 Eh
Thermal correction to Gibbs Free Energy 0.197171 Eh
Sum of electronic and zero-point Energies -707.354129 Eh
Sum of electronic and thermal Energies -707.338383 Eh
Sum of electronic and thermal Enthalpies -707.337439 Eh
Sum of electronic and thermal Free Energies -707.399007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0833 0.2979 0.0018 8.0888

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5387 -78.2998 -90.0180 -3.3581 0.0079 -0.0017

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