GENERAL INFO

Title: 000095053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 N 1 O 1
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: -869.035660766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2432 -4.3063 0.0154 4.3132

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0342 -138.0630 -121.3743 -0.1066 -0.0009 0.0997

JOB |

Energies

Energy Value Units
SCF Done: -869.035557046 Eh
Zero-point correction 0.420602 Eh
Thermal correction to Energy 0.439411 Eh
Thermal correction to Enthalpy 0.440355 Eh
Thermal correction to Gibbs Free Energy 0.373176 Eh
Sum of electronic and zero-point Energies -868.614955 Eh
Sum of electronic and thermal Energies -868.596146 Eh
Sum of electronic and thermal Enthalpies -868.595202 Eh
Sum of electronic and thermal Free Energies -868.662381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7015 4.2558 0.0003 4.3132

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0977 -138.5619 -121.3751 -1.7260 -0.0019 0.0397

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