GENERAL INFO

Title: 000080641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50509
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: -593.321531015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5368 -0.5181 -3.1384 3.2259

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2391 -70.1040 -82.0513 12.0373 9.6939 0.0210

JOB |

Energies

Energy Value Units
SCF Done: -593.321517391 Eh
Zero-point correction 0.210029 Eh
Thermal correction to Energy 0.223778 Eh
Thermal correction to Enthalpy 0.224722 Eh
Thermal correction to Gibbs Free Energy 0.169972 Eh
Sum of electronic and zero-point Energies -593.111488 Eh
Sum of electronic and thermal Energies -593.097739 Eh
Sum of electronic and thermal Enthalpies -593.096795 Eh
Sum of electronic and thermal Free Energies -593.151545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6126 0.9582 -3.0189 3.2260

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5658 -68.1371 -82.9214 12.8837 -7.4766 1.3497

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