GENERAL INFO

Title: 000182390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 1 O 2
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: -825.186074792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9671 0.2005 -0.2392 1.0162

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9077 -110.3642 -113.4438 -2.4317 3.9242 0.3159

JOB |

Energies

Energy Value Units
SCF Done: -825.186066361 Eh
Zero-point correction 0.318876 Eh
Thermal correction to Energy 0.334041 Eh
Thermal correction to Enthalpy 0.334985 Eh
Thermal correction to Gibbs Free Energy 0.276773 Eh
Sum of electronic and zero-point Energies -824.867191 Eh
Sum of electronic and thermal Energies -824.852026 Eh
Sum of electronic and thermal Enthalpies -824.851081 Eh
Sum of electronic and thermal Free Energies -824.909294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9649 -0.2000 0.2482 1.0161

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1017 -110.3760 -113.3632 2.4333 -4.0008 0.3172

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