GENERAL INFO

Title: 000273844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO2
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: -593.218396961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5778 -0.5602 0.4127 2.6700

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5868 -71.1106 -84.1913 -0.7550 -11.4757 -0.6002

JOB |

Energies

Energy Value Units
SCF Done: -593.218422543 Eh
Zero-point correction 0.213999 Eh
Thermal correction to Energy 0.225370 Eh
Thermal correction to Enthalpy 0.226315 Eh
Thermal correction to Gibbs Free Energy 0.177337 Eh
Sum of electronic and zero-point Energies -593.004423 Eh
Sum of electronic and thermal Energies -592.993052 Eh
Sum of electronic and thermal Enthalpies -592.992108 Eh
Sum of electronic and thermal Free Energies -593.041085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6433 -0.3489 -0.1429 2.6700

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6060 -71.2163 -80.2124 1.1800 -10.7963 1.1330

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