GENERAL INFO

Title: 000038011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 O 2
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: -632.583260216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8973 -2.6406 0.2954 2.8045

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1529 -80.8232 -86.7678 0.4962 0.7485 -0.1405

JOB |

Energies

Energy Value Units
SCF Done: -632.583248103 Eh
Zero-point correction 0.239577 Eh
Thermal correction to Energy 0.254084 Eh
Thermal correction to Enthalpy 0.255028 Eh
Thermal correction to Gibbs Free Energy 0.197551 Eh
Sum of electronic and zero-point Energies -632.343671 Eh
Sum of electronic and thermal Energies -632.329164 Eh
Sum of electronic and thermal Enthalpies -632.328220 Eh
Sum of electronic and thermal Free Energies -632.385697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8917 2.6341 0.3639 2.8046

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3889 -81.0679 -86.8354 0.8257 0.3628 0.1804

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