GENERAL INFO

Title: 000213071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N2O4
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: -1146.19822622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7433 -0.5529 0.2272 0.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7744 -127.8872 -142.6443 -4.5365 -11.7516 -9.6046

JOB |

Energies

Energy Value Units
SCF Done: -1146.19820186 Eh
Zero-point correction 0.379157 Eh
Thermal correction to Energy 0.403394 Eh
Thermal correction to Enthalpy 0.404339 Eh
Thermal correction to Gibbs Free Energy 0.321301 Eh
Sum of electronic and zero-point Energies -1145.819045 Eh
Sum of electronic and thermal Energies -1145.794807 Eh
Sum of electronic and thermal Enthalpies -1145.793863 Eh
Sum of electronic and thermal Free Energies -1145.876901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7306 -0.6007 0.1331 0.9551

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0760 -125.4736 -145.4589 -3.2394 -12.2664 -7.4740

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