GENERAL INFO

Title: 000200285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120241
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: -593.313340099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7640 7.8187 -0.2488 7.8599

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0850 -75.4954 -77.5687 -1.3436 -0.1694 0.4954

JOB |

Energies

Energy Value Units
SCF Done: -593.313350732 Eh
Zero-point correction 0.209117 Eh
Thermal correction to Energy 0.223381 Eh
Thermal correction to Enthalpy 0.224325 Eh
Thermal correction to Gibbs Free Energy 0.167991 Eh
Sum of electronic and zero-point Energies -593.104234 Eh
Sum of electronic and thermal Energies -593.089970 Eh
Sum of electronic and thermal Enthalpies -593.089025 Eh
Sum of electronic and thermal Free Energies -593.145359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6830 7.8303 0.0002 7.8600

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0559 -75.6324 -77.5223 1.3411 -0.0625 0.0042

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