GENERAL INFO

Title: 000015892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -667.167861298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5227 2.7920 -2.1694 6.5576

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2556 -66.8946 -82.4327 -6.4680 -4.9054 1.7664

JOB |

Energies

Energy Value Units
SCF Done: -667.167893766 Eh
Zero-point correction 0.190587 Eh
Thermal correction to Energy 0.205289 Eh
Thermal correction to Enthalpy 0.206233 Eh
Thermal correction to Gibbs Free Energy 0.148680 Eh
Sum of electronic and zero-point Energies -666.977307 Eh
Sum of electronic and thermal Energies -666.962605 Eh
Sum of electronic and thermal Enthalpies -666.961660 Eh
Sum of electronic and thermal Free Energies -667.019214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1220 3.7773 1.5815 6.5578

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4254 -70.3643 -83.9331 12.0206 -6.0133 -0.3515

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