GENERAL INFO

Title: 000046187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31424
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: -1263.83217394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1671 -1.1617 3.2766 4.7028

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3480 -166.3986 -146.5373 16.8607 -1.4907 4.3724

JOB |

Energies

Energy Value Units
SCF Done: -1263.83214002 Eh
Zero-point correction 0.460997 Eh
Thermal correction to Energy 0.488626 Eh
Thermal correction to Enthalpy 0.489571 Eh
Thermal correction to Gibbs Free Energy 0.400764 Eh
Sum of electronic and zero-point Energies -1263.371143 Eh
Sum of electronic and thermal Energies -1263.343514 Eh
Sum of electronic and thermal Enthalpies -1263.342569 Eh
Sum of electronic and thermal Free Energies -1263.431376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0262 1.2548 3.3731 4.7022

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7213 -156.3376 -157.2743 12.6656 -11.3955 11.0738

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