GENERAL INFO

Title: 000255288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO3
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: -668.394840046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0880 -1.6291 0.0587 1.9598

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9466 -76.5890 -84.8351 0.9287 0.7475 -2.6629

JOB |

Energies

Energy Value Units
SCF Done: -668.394830570 Eh
Zero-point correction 0.215304 Eh
Thermal correction to Energy 0.229615 Eh
Thermal correction to Enthalpy 0.230559 Eh
Thermal correction to Gibbs Free Energy 0.170379 Eh
Sum of electronic and zero-point Energies -668.179527 Eh
Sum of electronic and thermal Energies -668.165215 Eh
Sum of electronic and thermal Enthalpies -668.164271 Eh
Sum of electronic and thermal Free Energies -668.224452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0050 -1.4543 0.8463 1.9599

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3744 -76.6099 -85.0188 -0.4290 0.4254 -2.3917

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