GENERAL INFO

Title: 000181909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -706.479989889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5249 0.6459 4.0693 4.1536

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6804 -83.2373 -99.1882 -0.3123 10.1324 1.2127

JOB |

Energies

Energy Value Units
SCF Done: -706.479971385 Eh
Zero-point correction 0.222045 Eh
Thermal correction to Energy 0.235477 Eh
Thermal correction to Enthalpy 0.236421 Eh
Thermal correction to Gibbs Free Energy 0.180486 Eh
Sum of electronic and zero-point Energies -706.257927 Eh
Sum of electronic and thermal Energies -706.244494 Eh
Sum of electronic and thermal Enthalpies -706.243550 Eh
Sum of electronic and thermal Free Energies -706.299485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0969 -3.6049 2.0613 4.1538

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8597 -95.6794 -83.3231 -11.5614 3.9986 2.5083

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