GENERAL INFO

Title: 000058803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 1 O 3
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: -1018.07688212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8963 1.1843 -0.6992 2.3426

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1386 -131.6340 -138.1626 3.0694 -7.3615 5.5343

JOB |

Energies

Energy Value Units
SCF Done: -1018.07690964 Eh
Zero-point correction 0.402181 Eh
Thermal correction to Energy 0.424363 Eh
Thermal correction to Enthalpy 0.425308 Eh
Thermal correction to Gibbs Free Energy 0.349758 Eh
Sum of electronic and zero-point Energies -1017.674728 Eh
Sum of electronic and thermal Energies -1017.652546 Eh
Sum of electronic and thermal Enthalpies -1017.651602 Eh
Sum of electronic and thermal Free Energies -1017.727152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9496 1.0801 -0.7206 2.3424

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1187 -130.4161 -138.4278 2.3524 -7.7325 4.5295

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