GENERAL INFO

Title: 000294155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15NO3
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: -669.584052368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1932 -0.4030 -0.3505 1.3073

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7204 -88.8311 -80.6982 -1.1922 -4.0070 -1.0409

JOB |

Energies

Energy Value Units
SCF Done: -669.584006592 Eh
Zero-point correction 0.236669 Eh
Thermal correction to Energy 0.250766 Eh
Thermal correction to Enthalpy 0.251710 Eh
Thermal correction to Gibbs Free Energy 0.193774 Eh
Sum of electronic and zero-point Energies -669.347338 Eh
Sum of electronic and thermal Energies -669.333240 Eh
Sum of electronic and thermal Enthalpies -669.332296 Eh
Sum of electronic and thermal Free Energies -669.390233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2012 -0.2036 0.4742 1.3073

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3544 -80.5519 -88.7669 -3.7834 2.5183 -1.3602

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