GENERAL INFO

Title: 000129437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 1 O 4
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: -1169.38026492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3828 0.1738 -0.3369 0.5387

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2058 -136.5580 -162.4558 -7.9834 11.8412 -0.4001

JOB |

Energies

Energy Value Units
SCF Done: -1169.38015470 Eh
Zero-point correction 0.415947 Eh
Thermal correction to Energy 0.441996 Eh
Thermal correction to Enthalpy 0.442940 Eh
Thermal correction to Gibbs Free Energy 0.357180 Eh
Sum of electronic and zero-point Energies -1168.964208 Eh
Sum of electronic and thermal Energies -1168.938159 Eh
Sum of electronic and thermal Enthalpies -1168.937215 Eh
Sum of electronic and thermal Free Energies -1169.022975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4104 -0.1452 -0.3173 0.5387

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0365 -134.1913 -162.0646 -9.2999 -11.6930 0.0471

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