GENERAL INFO

Title: 000044607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -707.713342272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4311 -0.7087 1.3738 1.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0252 -81.2812 -85.2972 8.6907 -8.2729 -2.4756

JOB |

Energies

Energy Value Units
SCF Done: -707.713362791 Eh
Zero-point correction 0.243775 Eh
Thermal correction to Energy 0.259417 Eh
Thermal correction to Enthalpy 0.260361 Eh
Thermal correction to Gibbs Free Energy 0.199204 Eh
Sum of electronic and zero-point Energies -707.469588 Eh
Sum of electronic and thermal Energies -707.453946 Eh
Sum of electronic and thermal Enthalpies -707.453001 Eh
Sum of electronic and thermal Free Energies -707.514159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4343 0.4721 -1.4714 1.6052

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1472 -81.8785 -84.4481 -7.0005 9.3381 -3.0916

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