GENERAL INFO

Title: 000276424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177570
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: -593.323180477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0485 3.2492 0.4548 3.4444

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7706 -68.0139 -80.2073 5.6539 0.9741 2.0979

JOB |

Energies

Energy Value Units
SCF Done: -593.323162891 Eh
Zero-point correction 0.211390 Eh
Thermal correction to Energy 0.224758 Eh
Thermal correction to Enthalpy 0.225702 Eh
Thermal correction to Gibbs Free Energy 0.171596 Eh
Sum of electronic and zero-point Energies -593.111773 Eh
Sum of electronic and thermal Energies -593.098405 Eh
Sum of electronic and thermal Enthalpies -593.097461 Eh
Sum of electronic and thermal Free Energies -593.151567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9045 -3.3233 0.0295 3.4443

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0700 -68.1209 -80.5560 5.3944 -0.0888 0.0538

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