GENERAL INFO

Title: 000041579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -631.357707638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5981 4.3204 -0.4383 5.0604

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7359 -72.1843 -87.7579 2.8911 0.0950 -1.3679

JOB |

Energies

Energy Value Units
SCF Done: -631.357708088 Eh
Zero-point correction 0.215888 Eh
Thermal correction to Energy 0.230120 Eh
Thermal correction to Enthalpy 0.231064 Eh
Thermal correction to Gibbs Free Energy 0.173909 Eh
Sum of electronic and zero-point Energies -631.141820 Eh
Sum of electronic and thermal Energies -631.127588 Eh
Sum of electronic and thermal Enthalpies -631.126644 Eh
Sum of electronic and thermal Free Energies -631.183799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5446 -4.3742 -0.0063 5.0605

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3071 -72.1831 -87.8791 2.3172 0.0231 -0.0859

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