GENERAL INFO

Title: 000032916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19266
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: -667.184607441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0570 1.1946 -0.1564 5.1986

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9685 -73.7165 -86.8871 -17.0839 1.4490 -0.4051

JOB |

Energies

Energy Value Units
SCF Done: -667.184615553 Eh
Zero-point correction 0.191713 Eh
Thermal correction to Energy 0.205603 Eh
Thermal correction to Enthalpy 0.206547 Eh
Thermal correction to Gibbs Free Energy 0.150116 Eh
Sum of electronic and zero-point Energies -666.992902 Eh
Sum of electronic and thermal Energies -666.979012 Eh
Sum of electronic and thermal Enthalpies -666.978068 Eh
Sum of electronic and thermal Free Energies -667.034500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0298 -1.3141 0.0096 5.1987

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6669 -74.5532 -86.8732 -17.3729 -0.0186 -0.0040

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