GENERAL INFO

Title: 000085550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -592.319781754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7048 1.7014 2.6321 4.1399

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9349 -69.5857 -72.2785 -0.0261 -8.8935 2.8640

JOB |

Energies

Energy Value Units
SCF Done: -592.319767490 Eh
Zero-point correction 0.204971 Eh
Thermal correction to Energy 0.217322 Eh
Thermal correction to Enthalpy 0.218266 Eh
Thermal correction to Gibbs Free Energy 0.165138 Eh
Sum of electronic and zero-point Energies -592.114796 Eh
Sum of electronic and thermal Energies -592.102446 Eh
Sum of electronic and thermal Enthalpies -592.101501 Eh
Sum of electronic and thermal Free Energies -592.154630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5905 -0.9960 3.0713 4.1395

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6615 -71.3436 -71.4694 1.5598 9.3328 -2.5594

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