GENERAL INFO

Title: 000086345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53641
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: -630.342894898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8828 5.5890 -1.0709 10.5493

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1476 -67.4484 -76.2983 9.7914 -7.5197 0.6525

JOB |

Energies

Energy Value Units
SCF Done: -630.342881820 Eh
Zero-point correction 0.209001 Eh
Thermal correction to Energy 0.222883 Eh
Thermal correction to Enthalpy 0.223828 Eh
Thermal correction to Gibbs Free Energy 0.167690 Eh
Sum of electronic and zero-point Energies -630.133880 Eh
Sum of electronic and thermal Energies -630.119998 Eh
Sum of electronic and thermal Enthalpies -630.119054 Eh
Sum of electronic and thermal Free Energies -630.175192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5290 6.1580 -0.7892 10.5493

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6675 -69.8093 -76.2943 12.9798 -6.8748 1.7164

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