GENERAL INFO

Title: 000266845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO3
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: -899.155124279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0759 2.9518 -1.8903 3.6666

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5815 -110.2558 -118.3612 0.8494 -1.1900 -2.4313

JOB |

Energies

Energy Value Units
SCF Done: -899.155107377 Eh
Zero-point correction 0.294086 Eh
Thermal correction to Energy 0.313559 Eh
Thermal correction to Enthalpy 0.314503 Eh
Thermal correction to Gibbs Free Energy 0.245560 Eh
Sum of electronic and zero-point Energies -898.861021 Eh
Sum of electronic and thermal Energies -898.841549 Eh
Sum of electronic and thermal Enthalpies -898.840605 Eh
Sum of electronic and thermal Free Energies -898.909547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4383 -3.0374 -1.4651 3.6662

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6385 -108.9636 -118.2084 1.2874 1.7648 2.2388

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