GENERAL INFO

Title: 000231096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140357
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: -899.085168694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9385 0.9305 1.7105 2.1616

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0498 -102.3631 -114.0131 8.2303 3.4994 7.4109

JOB |

Energies

Energy Value Units
SCF Done: -899.085103006 Eh
Zero-point correction 0.293785 Eh
Thermal correction to Energy 0.312769 Eh
Thermal correction to Enthalpy 0.313713 Eh
Thermal correction to Gibbs Free Energy 0.244673 Eh
Sum of electronic and zero-point Energies -898.791318 Eh
Sum of electronic and thermal Energies -898.772334 Eh
Sum of electronic and thermal Enthalpies -898.771390 Eh
Sum of electronic and thermal Free Energies -898.840430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3361 0.2700 -1.6779 2.1618

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3331 -112.4427 -113.3783 -11.8528 7.7347 -4.9182

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