GENERAL INFO

Title: 000201269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: -942.946407372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0975 2.6857 -1.0928 2.9011

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6761 -121.7879 -127.9254 11.8582 -3.7558 -0.0651

JOB |

Energies

Energy Value Units
SCF Done: -942.946374984 Eh
Zero-point correction 0.397804 Eh
Thermal correction to Energy 0.419874 Eh
Thermal correction to Enthalpy 0.420819 Eh
Thermal correction to Gibbs Free Energy 0.342481 Eh
Sum of electronic and zero-point Energies -942.548571 Eh
Sum of electronic and thermal Energies -942.526501 Eh
Sum of electronic and thermal Enthalpies -942.525556 Eh
Sum of electronic and thermal Free Energies -942.603894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1695 2.5615 -0.6972 2.9009

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3873 -133.4732 -127.9910 -11.6097 5.4220 1.6986

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