GENERAL INFO

Title: 000020674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1094.20507115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0452 -0.9115 -0.1135 4.1482

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1440 -138.7937 -150.0176 -6.0417 0.3981 -4.8361

JOB |

Energies

Energy Value Units
SCF Done: -1094.20507675 Eh
Zero-point correction 0.415078 Eh
Thermal correction to Energy 0.438084 Eh
Thermal correction to Enthalpy 0.439028 Eh
Thermal correction to Gibbs Free Energy 0.361099 Eh
Sum of electronic and zero-point Energies -1093.789998 Eh
Sum of electronic and thermal Energies -1093.766993 Eh
Sum of electronic and thermal Enthalpies -1093.766049 Eh
Sum of electronic and thermal Free Energies -1093.843978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0882 -0.7021 -0.0007 4.1480

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0556 -139.1352 -150.1980 -5.3618 1.2499 -4.7286

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