GENERAL INFO

Title: 000155059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96522
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: -900.342536510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7956 -1.6944 0.2713 5.0934

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7037 -111.4600 -118.7378 6.4703 2.3583 8.1236

JOB |

Energies

Energy Value Units
SCF Done: -900.342526976 Eh
Zero-point correction 0.314784 Eh
Thermal correction to Energy 0.335369 Eh
Thermal correction to Enthalpy 0.336314 Eh
Thermal correction to Gibbs Free Energy 0.264908 Eh
Sum of electronic and zero-point Energies -900.027743 Eh
Sum of electronic and thermal Energies -900.007158 Eh
Sum of electronic and thermal Enthalpies -900.006213 Eh
Sum of electronic and thermal Free Energies -900.077619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7330 1.8705 0.2015 5.0932

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3208 -112.2565 -118.2103 5.5712 -3.0230 -8.1342

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