GENERAL INFO

Title: 000129265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 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: -899.115358326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8015 0.6702 -3.1447 4.9789

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2406 -115.7323 -114.2696 -6.8535 9.4761 2.8422

JOB |

Energies

Energy Value Units
SCF Done: -899.115302056 Eh
Zero-point correction 0.293183 Eh
Thermal correction to Energy 0.311648 Eh
Thermal correction to Enthalpy 0.312592 Eh
Thermal correction to Gibbs Free Energy 0.243359 Eh
Sum of electronic and zero-point Energies -898.822119 Eh
Sum of electronic and thermal Energies -898.803654 Eh
Sum of electronic and thermal Enthalpies -898.802710 Eh
Sum of electronic and thermal Free Energies -898.871943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8431 -2.9751 1.0820 4.9791

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1701 -113.7028 -116.5082 -8.0679 7.9272 2.5616

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