GENERAL INFO

Title: 000223870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19NO
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: -750.039646973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0491 -0.3624 -2.6632 3.3798

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8828 -98.6738 -104.8281 -5.9947 2.5899 7.3770

JOB |

Energies

Energy Value Units
SCF Done: -750.039640482 Eh
Zero-point correction 0.309568 Eh
Thermal correction to Energy 0.326258 Eh
Thermal correction to Enthalpy 0.327203 Eh
Thermal correction to Gibbs Free Energy 0.264440 Eh
Sum of electronic and zero-point Energies -749.730073 Eh
Sum of electronic and thermal Energies -749.713382 Eh
Sum of electronic and thermal Enthalpies -749.712438 Eh
Sum of electronic and thermal Free Energies -749.775201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4274 0.6893 -2.2476 3.3793

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6958 -104.9474 -102.1083 -7.3695 -0.2111 6.5141

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