GENERAL INFO

Title: 000087470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -593.327874641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3367 2.6027 0.0011 4.2318

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6442 -76.2188 -80.9309 -1.0886 0.6334 0.2228

JOB |

Energies

Energy Value Units
SCF Done: -593.327854676 Eh
Zero-point correction 0.211631 Eh
Thermal correction to Energy 0.224930 Eh
Thermal correction to Enthalpy 0.225874 Eh
Thermal correction to Gibbs Free Energy 0.171601 Eh
Sum of electronic and zero-point Energies -593.116224 Eh
Sum of electronic and thermal Energies -593.102925 Eh
Sum of electronic and thermal Enthalpies -593.101981 Eh
Sum of electronic and thermal Free Energies -593.156254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3111 -2.5886 0.4927 4.2317

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1105 -76.7121 -80.9506 1.0150 0.7301 -0.1879

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