GENERAL INFO

Title: 000032947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1019.07715974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8671 -0.8529 0.4138 2.0939

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4880 -131.9146 -152.4726 -0.9522 4.9429 3.6985

JOB |

Energies

Energy Value Units
SCF Done: -1019.07712586 Eh
Zero-point correction 0.408587 Eh
Thermal correction to Energy 0.432219 Eh
Thermal correction to Enthalpy 0.433163 Eh
Thermal correction to Gibbs Free Energy 0.350150 Eh
Sum of electronic and zero-point Energies -1018.668539 Eh
Sum of electronic and thermal Energies -1018.644907 Eh
Sum of electronic and thermal Enthalpies -1018.643963 Eh
Sum of electronic and thermal Free Energies -1018.726976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8958 0.8228 -0.3344 2.0936

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8474 -132.8279 -151.4356 2.1037 -4.7312 5.8231

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