GENERAL INFO

Title: 000110138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 2 O 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1032.05881672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5319 0.9057 -0.9763 3.7746

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9418 -80.7512 -132.5026 -16.2850 2.0362 7.1972

JOB |

Energies

Energy Value Units
SCF Done: -1032.05881124 Eh
Zero-point correction 0.353994 Eh
Thermal correction to Energy 0.377624 Eh
Thermal correction to Enthalpy 0.378568 Eh
Thermal correction to Gibbs Free Energy 0.299425 Eh
Sum of electronic and zero-point Energies -1031.704817 Eh
Sum of electronic and thermal Energies -1031.681187 Eh
Sum of electronic and thermal Enthalpies -1031.680243 Eh
Sum of electronic and thermal Free Energies -1031.759386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3951 1.3267 0.1003 4.5921

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1306 -81.7554 -133.8831 13.8598 0.6794 -3.1088

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