GENERAL INFO

Title: 000097787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62439
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: -592.344225912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9299 2.4142 -0.5788 3.1445

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5148 -77.0933 -74.3821 6.7618 0.8152 4.0316

JOB |

Energies

Energy Value Units
SCF Done: -592.344221650 Eh
Zero-point correction 0.203168 Eh
Thermal correction to Energy 0.217048 Eh
Thermal correction to Enthalpy 0.217993 Eh
Thermal correction to Gibbs Free Energy 0.159598 Eh
Sum of electronic and zero-point Energies -592.141054 Eh
Sum of electronic and thermal Energies -592.127173 Eh
Sum of electronic and thermal Enthalpies -592.126229 Eh
Sum of electronic and thermal Free Energies -592.184624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9531 -2.3502 -0.7419 3.1446

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8056 -80.0750 -71.4691 -4.9324 -4.1961 0.7842

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