GENERAL INFO

Title: 000178550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104527
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: -630.354858488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1960 -1.2400 2.2233 2.8126

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9767 -69.9555 -80.4935 -0.8070 -6.5280 -2.5681

JOB |

Energies

Energy Value Units
SCF Done: -630.354848692 Eh
Zero-point correction 0.208867 Eh
Thermal correction to Energy 0.222787 Eh
Thermal correction to Enthalpy 0.223731 Eh
Thermal correction to Gibbs Free Energy 0.165575 Eh
Sum of electronic and zero-point Energies -630.145982 Eh
Sum of electronic and thermal Energies -630.132062 Eh
Sum of electronic and thermal Enthalpies -630.131118 Eh
Sum of electronic and thermal Free Energies -630.189274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2208 -2.0026 1.5524 2.8126

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0046 -69.5436 -80.2996 1.4158 -6.3581 1.7929

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