GENERAL INFO

Title: 000064638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39935
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: -1057.37178160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9775 -1.3982 -0.2964 3.3027

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6620 -138.2875 -147.5538 6.8171 -1.5567 -7.9805

JOB |

Energies

Energy Value Units
SCF Done: -1057.37176859 Eh
Zero-point correction 0.436075 Eh
Thermal correction to Energy 0.457169 Eh
Thermal correction to Enthalpy 0.458113 Eh
Thermal correction to Gibbs Free Energy 0.387290 Eh
Sum of electronic and zero-point Energies -1056.935693 Eh
Sum of electronic and thermal Energies -1056.914600 Eh
Sum of electronic and thermal Enthalpies -1056.913655 Eh
Sum of electronic and thermal Free Energies -1056.984479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9683 -1.4167 0.3011 3.3028

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0822 -137.8545 -147.8497 -6.5568 -1.2910 7.8525

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