GENERAL INFO

Title: 000133069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68549
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: -901.540148450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6638 -1.7625 3.1680 4.4987

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4586 -121.0155 -116.8839 -10.3887 -1.3118 3.3915

JOB |

Energies

Energy Value Units
SCF Done: -901.539977858 Eh
Zero-point correction 0.344094 Eh
Thermal correction to Energy 0.360318 Eh
Thermal correction to Enthalpy 0.361262 Eh
Thermal correction to Gibbs Free Energy 0.299482 Eh
Sum of electronic and zero-point Energies -901.195884 Eh
Sum of electronic and thermal Energies -901.179660 Eh
Sum of electronic and thermal Enthalpies -901.178715 Eh
Sum of electronic and thermal Free Energies -901.240496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1197 1.4113 -2.9183 4.4990

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7983 -119.2881 -117.1357 10.8032 0.7604 2.1691

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