GENERAL INFO

Title: 000178286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 4 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: -1330.52398465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1419 -0.7516 -3.4570 8.8773

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3342 -178.1070 -168.4655 -3.6598 9.7351 -11.5041

JOB |

Energies

Energy Value Units
SCF Done: -1330.52397184 Eh
Zero-point correction 0.389067 Eh
Thermal correction to Energy 0.416727 Eh
Thermal correction to Enthalpy 0.417671 Eh
Thermal correction to Gibbs Free Energy 0.327306 Eh
Sum of electronic and zero-point Energies -1330.134904 Eh
Sum of electronic and thermal Energies -1330.107245 Eh
Sum of electronic and thermal Enthalpies -1330.106301 Eh
Sum of electronic and thermal Free Energies -1330.196666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5562 0.8574 -2.2061 8.8775

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0178 -180.0977 -163.5649 0.1262 11.0156 -8.5809

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