GENERAL INFO

Title: 000200915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -922.236852915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9238 -1.9051 1.3840 10.1994

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5975 -104.6196 -121.6953 -11.3912 8.2636 -0.4809

JOB |

Energies

Energy Value Units
SCF Done: -922.236753343 Eh
Zero-point correction 0.404083 Eh
Thermal correction to Energy 0.423328 Eh
Thermal correction to Enthalpy 0.424272 Eh
Thermal correction to Gibbs Free Energy 0.355491 Eh
Sum of electronic and zero-point Energies -921.832671 Eh
Sum of electronic and thermal Energies -921.813426 Eh
Sum of electronic and thermal Enthalpies -921.812481 Eh
Sum of electronic and thermal Free Energies -921.881263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1455 0.8283 -1.1314 9.2523

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9063 -106.9133 -121.9342 8.2032 -7.0097 0.9387

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