GENERAL INFO

Title: 000085869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -825.402859901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7462 -1.4674 0.8881 2.4477

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8038 -112.4337 -106.0733 13.2198 -11.5571 -2.3809

JOB |

Energies

Energy Value Units
SCF Done: -825.402858527 Eh
Zero-point correction 0.326092 Eh
Thermal correction to Energy 0.346247 Eh
Thermal correction to Enthalpy 0.347191 Eh
Thermal correction to Gibbs Free Energy 0.275075 Eh
Sum of electronic and zero-point Energies -825.076766 Eh
Sum of electronic and thermal Energies -825.056611 Eh
Sum of electronic and thermal Enthalpies -825.055667 Eh
Sum of electronic and thermal Free Energies -825.127783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7269 -1.4877 0.8919 2.4477

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3346 -112.3228 -106.2624 12.8959 -11.5857 -2.2663

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