GENERAL INFO

Title: 000049887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 4 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: -1217.41495111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2090 -3.1534 3.7971 4.9402

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2804 -150.3705 -157.8762 -11.9548 -0.0722 4.0568

JOB |

Energies

Energy Value Units
SCF Done: -1217.41485359 Eh
Zero-point correction 0.382104 Eh
Thermal correction to Energy 0.407485 Eh
Thermal correction to Enthalpy 0.408429 Eh
Thermal correction to Gibbs Free Energy 0.324201 Eh
Sum of electronic and zero-point Energies -1217.032749 Eh
Sum of electronic and thermal Energies -1217.007369 Eh
Sum of electronic and thermal Enthalpies -1217.006425 Eh
Sum of electronic and thermal Free Energies -1217.090653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3487 4.2378 2.5158 4.9406

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4023 -159.1510 -151.5078 2.3608 8.5588 -2.9364

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