GENERAL INFO

Title: 000175814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 1 O 1
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: -751.252324448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1768 -0.1423 3.6327 3.6397

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2959 -106.4189 -112.1959 -3.9685 12.8497 4.0979

JOB |

Energies

Energy Value Units
SCF Done: -751.252304800 Eh
Zero-point correction 0.329362 Eh
Thermal correction to Energy 0.348502 Eh
Thermal correction to Enthalpy 0.349446 Eh
Thermal correction to Gibbs Free Energy 0.277925 Eh
Sum of electronic and zero-point Energies -750.922943 Eh
Sum of electronic and thermal Energies -750.903802 Eh
Sum of electronic and thermal Enthalpies -750.902858 Eh
Sum of electronic and thermal Free Energies -750.974380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1255 -0.3629 3.6195 3.6398

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7161 -105.4516 -113.6853 -1.7680 -11.8862 -3.6550

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