GENERAL INFO

Title: 000125813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -901.581404752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2473 3.3989 4.6152 6.1566

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1581 -121.0491 -127.5394 9.8658 9.8913 -2.3280

JOB |

Energies

Energy Value Units
SCF Done: -901.581414560 Eh
Zero-point correction 0.339365 Eh
Thermal correction to Energy 0.359664 Eh
Thermal correction to Enthalpy 0.360608 Eh
Thermal correction to Gibbs Free Energy 0.288216 Eh
Sum of electronic and zero-point Energies -901.242049 Eh
Sum of electronic and thermal Energies -901.221750 Eh
Sum of electronic and thermal Enthalpies -901.220806 Eh
Sum of electronic and thermal Free Energies -901.293198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0788 -3.6269 -4.5200 6.1568

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0019 -120.1765 -127.0646 -11.7419 -11.0408 -1.8478

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