GENERAL INFO

Title: 000187077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: -867.792681415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0307 1.1698 -0.0054 1.1702

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0519 -128.0394 -123.4327 9.5749 -5.6867 -2.0624

JOB |

Energies

Energy Value Units
SCF Done: -867.792604635 Eh
Zero-point correction 0.396533 Eh
Thermal correction to Energy 0.415189 Eh
Thermal correction to Enthalpy 0.416133 Eh
Thermal correction to Gibbs Free Energy 0.352662 Eh
Sum of electronic and zero-point Energies -867.396071 Eh
Sum of electronic and thermal Energies -867.377416 Eh
Sum of electronic and thermal Enthalpies -867.376472 Eh
Sum of electronic and thermal Free Energies -867.439942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0707 -1.1684 -0.0262 1.1709

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3249 -129.7968 -123.4805 8.9971 6.0013 1.3647

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