GENERAL INFO

Title: 000042587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 1 O 5
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: -1207.67776101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9412 0.1153 -0.2822 1.9650

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3888 -166.7831 -147.1305 -13.4754 0.0997 -0.1504

JOB |

Energies

Energy Value Units
SCF Done: -1207.67772826 Eh
Zero-point correction 0.433591 Eh
Thermal correction to Energy 0.462276 Eh
Thermal correction to Enthalpy 0.463220 Eh
Thermal correction to Gibbs Free Energy 0.369975 Eh
Sum of electronic and zero-point Energies -1207.244138 Eh
Sum of electronic and thermal Energies -1207.215452 Eh
Sum of electronic and thermal Enthalpies -1207.214508 Eh
Sum of electronic and thermal Free Energies -1207.307753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9534 0.0765 0.1986 1.9650

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0541 -168.7087 -147.1369 7.9134 0.7364 1.4032

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