GENERAL INFO

Title: 000131165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -897.996812409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0992 -2.5108 -0.8364 2.8656

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3573 -114.1066 -117.3273 1.5807 -0.8708 2.1925

JOB |

Energies

Energy Value Units
SCF Done: -897.996813637 Eh
Zero-point correction 0.273367 Eh
Thermal correction to Energy 0.291112 Eh
Thermal correction to Enthalpy 0.292056 Eh
Thermal correction to Gibbs Free Energy 0.226359 Eh
Sum of electronic and zero-point Energies -897.723446 Eh
Sum of electronic and thermal Energies -897.705701 Eh
Sum of electronic and thermal Enthalpies -897.704757 Eh
Sum of electronic and thermal Free Energies -897.770455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0760 2.5100 0.8685 2.8657

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6159 -113.9433 -117.4227 -1.4910 0.2252 2.0907

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