GENERAL INFO

Title: 000021401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 1 O 3
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: -630.384308929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0055 -0.8219 2.4718 2.7922

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4222 -74.7717 -78.6511 -1.9223 -2.6928 5.3091

JOB |

Energies

Energy Value Units
SCF Done: -630.384303961 Eh
Zero-point correction 0.209753 Eh
Thermal correction to Energy 0.223461 Eh
Thermal correction to Enthalpy 0.224405 Eh
Thermal correction to Gibbs Free Energy 0.167034 Eh
Sum of electronic and zero-point Energies -630.174551 Eh
Sum of electronic and thermal Energies -630.160843 Eh
Sum of electronic and thermal Enthalpies -630.159899 Eh
Sum of electronic and thermal Free Energies -630.217270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1470 -0.1875 -2.5385 2.7919

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6588 -71.8142 -82.8029 2.1939 0.9074 1.9895

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