GENERAL INFO

Title: 000065570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 N 2 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: -1263.88181166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5878 4.2135 1.4485 5.1525

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0793 -165.7474 -153.2789 -7.5555 11.7344 12.1070

JOB |

Energies

Energy Value Units
SCF Done: -1263.88170760 Eh
Zero-point correction 0.462079 Eh
Thermal correction to Energy 0.489762 Eh
Thermal correction to Enthalpy 0.490706 Eh
Thermal correction to Gibbs Free Energy 0.401405 Eh
Sum of electronic and zero-point Energies -1263.419628 Eh
Sum of electronic and thermal Energies -1263.391946 Eh
Sum of electronic and thermal Enthalpies -1263.391002 Eh
Sum of electronic and thermal Free Energies -1263.480303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1643 -3.7019 1.6816 5.1522

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5870 -164.3020 -152.0286 -10.8643 -12.6344 -9.3819

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