GENERAL INFO

Title: 000271315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O3
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: -763.014693988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3801 5.3372 0.6144 6.9317

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6079 -99.9775 -92.9256 -9.4950 1.3494 -2.0872

JOB |

Energies

Energy Value Units
SCF Done: -763.014682620 Eh
Zero-point correction 0.262919 Eh
Thermal correction to Energy 0.278615 Eh
Thermal correction to Enthalpy 0.279559 Eh
Thermal correction to Gibbs Free Energy 0.218465 Eh
Sum of electronic and zero-point Energies -762.751763 Eh
Sum of electronic and thermal Energies -762.736068 Eh
Sum of electronic and thermal Enthalpies -762.735123 Eh
Sum of electronic and thermal Free Energies -762.796217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2522 -5.4659 0.3024 6.9317

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9672 -100.0822 -92.6957 -8.4523 -1.7873 1.6527

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