GENERAL INFO

Title: 000089269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -669.638259449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0667 3.7445 -2.7016 4.6178

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3905 -79.7880 -78.2194 12.4474 -7.4485 -2.3097

JOB |

Energies

Energy Value Units
SCF Done: -669.638223773 Eh
Zero-point correction 0.237341 Eh
Thermal correction to Energy 0.252616 Eh
Thermal correction to Enthalpy 0.253560 Eh
Thermal correction to Gibbs Free Energy 0.194676 Eh
Sum of electronic and zero-point Energies -669.400882 Eh
Sum of electronic and thermal Energies -669.385608 Eh
Sum of electronic and thermal Enthalpies -669.384664 Eh
Sum of electronic and thermal Free Energies -669.443548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3702 -1.5901 4.3198 4.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2151 -83.0481 -78.1118 -7.8294 14.1665 1.8586

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