GENERAL INFO

Title: 000124247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90922
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: -707.703523836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2494 -0.0489 1.2501 1.2757

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1405 -78.1268 -86.4923 -10.4968 -2.9430 3.2158

JOB |

Energies

Energy Value Units
SCF Done: -707.703489665 Eh
Zero-point correction 0.242647 Eh
Thermal correction to Energy 0.258751 Eh
Thermal correction to Enthalpy 0.259695 Eh
Thermal correction to Gibbs Free Energy 0.198461 Eh
Sum of electronic and zero-point Energies -707.460842 Eh
Sum of electronic and thermal Energies -707.444739 Eh
Sum of electronic and thermal Enthalpies -707.443795 Eh
Sum of electronic and thermal Free Energies -707.505028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2668 -0.3245 -1.2047 1.2759

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6017 -83.3986 -84.6053 11.7438 -6.4219 -3.6019

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