GENERAL INFO

Title: 000052433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 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: -1095.40126008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8440 0.0570 -1.1471 1.4253

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7278 -145.7180 -152.1740 -5.5159 6.8365 -0.3679

JOB |

Energies

Energy Value Units
SCF Done: -1095.40118817 Eh
Zero-point correction 0.431890 Eh
Thermal correction to Energy 0.457700 Eh
Thermal correction to Enthalpy 0.458644 Eh
Thermal correction to Gibbs Free Energy 0.373451 Eh
Sum of electronic and zero-point Energies -1094.969298 Eh
Sum of electronic and thermal Energies -1094.943488 Eh
Sum of electronic and thermal Enthalpies -1094.942544 Eh
Sum of electronic and thermal Free Energies -1095.027737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8025 -0.1522 -1.1680 1.4253

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2599 -146.3047 -152.0445 -3.0737 6.1949 -1.2304

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