GENERAL INFO

Title: 000001961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1057.37157769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1625 -1.0210 -0.6267 3.3818

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0760 -134.5284 -145.2634 -6.5389 0.3670 -3.3890

JOB |

Energies

Energy Value Units
SCF Done: -1057.37153899 Eh
Zero-point correction 0.436051 Eh
Thermal correction to Energy 0.457082 Eh
Thermal correction to Enthalpy 0.458026 Eh
Thermal correction to Gibbs Free Energy 0.387663 Eh
Sum of electronic and zero-point Energies -1056.935488 Eh
Sum of electronic and thermal Energies -1056.914457 Eh
Sum of electronic and thermal Enthalpies -1056.913513 Eh
Sum of electronic and thermal Free Energies -1056.983876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1550 -1.0372 0.6380 3.3818

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4795 -134.2523 -145.4302 6.3084 0.2860 3.2128

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