GENERAL INFO

Title: 000005816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2500
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: -630.355397966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8773 1.4919 3.3580 4.6670

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1454 -76.7574 -78.7663 -8.8413 -7.4314 1.7961

JOB |

Energies

Energy Value Units
SCF Done: -630.355408545 Eh
Zero-point correction 0.208963 Eh
Thermal correction to Energy 0.222702 Eh
Thermal correction to Enthalpy 0.223646 Eh
Thermal correction to Gibbs Free Energy 0.168393 Eh
Sum of electronic and zero-point Energies -630.146446 Eh
Sum of electronic and thermal Energies -630.132707 Eh
Sum of electronic and thermal Enthalpies -630.131763 Eh
Sum of electronic and thermal Free Energies -630.187015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4455 -3.0497 -0.7803 4.6671

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6650 -71.4626 -79.1600 13.7328 -2.4229 -1.7788

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