GENERAL INFO

Title: 000082414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1032.94401263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1066 2.6596 -0.6481 2.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9337 -146.3476 -132.9566 -13.8940 17.8846 12.9968

JOB |

Energies

Energy Value Units
SCF Done: -1032.94380436 Eh
Zero-point correction 0.370684 Eh
Thermal correction to Energy 0.390857 Eh
Thermal correction to Enthalpy 0.391801 Eh
Thermal correction to Gibbs Free Energy 0.319955 Eh
Sum of electronic and zero-point Energies -1032.573121 Eh
Sum of electronic and thermal Energies -1032.552948 Eh
Sum of electronic and thermal Enthalpies -1032.552003 Eh
Sum of electronic and thermal Free Energies -1032.623850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0808 -2.6710 0.6027 2.7394

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0328 -148.7099 -132.5561 13.0546 -16.8577 14.0616

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