GENERAL INFO

Title: 000158700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96963
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: -1263.90758445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7038 -1.6574 4.2732 4.6371

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.4637 -139.9496 -170.3554 -11.0833 -13.8180 -9.7270

JOB |

Energies

Energy Value Units
SCF Done: -1263.90756094 Eh
Zero-point correction 0.466528 Eh
Thermal correction to Energy 0.492052 Eh
Thermal correction to Enthalpy 0.492996 Eh
Thermal correction to Gibbs Free Energy 0.411170 Eh
Sum of electronic and zero-point Energies -1263.441033 Eh
Sum of electronic and thermal Energies -1263.415509 Eh
Sum of electronic and thermal Enthalpies -1263.414565 Eh
Sum of electronic and thermal Free Energies -1263.496391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6932 1.7636 -4.2321 4.6370

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.3346 -139.9741 -170.8668 11.5593 13.5025 -8.9193

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