GENERAL INFO

Title: 000189952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116747
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: -707.695477438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3897 -0.3767 1.6133 2.9078

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9113 -83.1600 -93.3533 2.6750 9.5531 -3.0818

JOB |

Energies

Energy Value Units
SCF Done: -707.695478557 Eh
Zero-point correction 0.241528 Eh
Thermal correction to Energy 0.258452 Eh
Thermal correction to Enthalpy 0.259397 Eh
Thermal correction to Gibbs Free Energy 0.195008 Eh
Sum of electronic and zero-point Energies -707.453951 Eh
Sum of electronic and thermal Energies -707.437026 Eh
Sum of electronic and thermal Enthalpies -707.436082 Eh
Sum of electronic and thermal Free Energies -707.500471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4982 0.2100 -1.4729 2.9076

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1532 -83.3390 -94.3196 -3.3000 -7.4458 -3.7409

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