GENERAL INFO

Title: 000002481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 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: -763.005658701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0249 1.3065 -0.2202 1.3251

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9774 -102.3652 -103.9271 -2.8854 -4.7553 2.0432

JOB |

Energies

Energy Value Units
SCF Done: -763.005591635 Eh
Zero-point correction 0.259680 Eh
Thermal correction to Energy 0.276287 Eh
Thermal correction to Enthalpy 0.277232 Eh
Thermal correction to Gibbs Free Energy 0.215424 Eh
Sum of electronic and zero-point Energies -762.745912 Eh
Sum of electronic and thermal Energies -762.729304 Eh
Sum of electronic and thermal Enthalpies -762.728360 Eh
Sum of electronic and thermal Free Energies -762.790168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5111 -1.2135 0.1457 1.3248

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1588 -99.3237 -104.7794 5.6831 2.5266 2.8195

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