GENERAL INFO

Title: 000096511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 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: -900.358060792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6455 6.1046 0.1479 6.1404

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5091 -127.4359 -119.5620 -9.3311 -1.0182 0.6607

JOB |

Energies

Energy Value Units
SCF Done: -900.357986425 Eh
Zero-point correction 0.318250 Eh
Thermal correction to Energy 0.337485 Eh
Thermal correction to Enthalpy 0.338429 Eh
Thermal correction to Gibbs Free Energy 0.270422 Eh
Sum of electronic and zero-point Energies -900.039737 Eh
Sum of electronic and thermal Energies -900.020502 Eh
Sum of electronic and thermal Enthalpies -900.019557 Eh
Sum of electronic and thermal Free Energies -900.087565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9403 -6.0679 -0.0599 6.1406

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5488 -129.3079 -119.5416 7.9156 -1.4662 -0.1251

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