GENERAL INFO

Title: 000182484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114082
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: -593.303909531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2594 0.4983 0.0006 1.3544

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6872 -84.2817 -77.9633 10.3169 0.0341 -0.0234

JOB |

Energies

Energy Value Units
SCF Done: -593.303908678 Eh
Zero-point correction 0.210099 Eh
Thermal correction to Energy 0.223272 Eh
Thermal correction to Enthalpy 0.224216 Eh
Thermal correction to Gibbs Free Energy 0.170298 Eh
Sum of electronic and zero-point Energies -593.093810 Eh
Sum of electronic and thermal Energies -593.080636 Eh
Sum of electronic and thermal Enthalpies -593.079692 Eh
Sum of electronic and thermal Free Energies -593.133610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2589 -0.4994 -0.0009 1.3544

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1017 -84.3172 -77.9632 10.4057 0.0021 0.0035

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