GENERAL INFO

Title: 000017950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15811
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: -707.635602548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8703 1.0622 1.0245 1.7133

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3428 -78.7833 -90.1739 8.3698 -3.6054 0.1365

JOB |

Energies

Energy Value Units
SCF Done: -707.635530599 Eh
Zero-point correction 0.245438 Eh
Thermal correction to Energy 0.260022 Eh
Thermal correction to Enthalpy 0.260966 Eh
Thermal correction to Gibbs Free Energy 0.202935 Eh
Sum of electronic and zero-point Energies -707.390092 Eh
Sum of electronic and thermal Energies -707.375509 Eh
Sum of electronic and thermal Enthalpies -707.374565 Eh
Sum of electronic and thermal Free Energies -707.432596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7874 -1.2502 -0.8670 1.7131

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5788 -80.2586 -89.7914 -7.8339 4.8722 -1.1941

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