GENERAL INFO

Title: 000120867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 2 O 2
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: -995.857461470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2398 0.6311 1.5109 2.7745

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0058 -131.2259 -137.0066 -7.6304 -0.7000 -11.3256

JOB |

Energies

Energy Value Units
SCF Done: -995.857455233 Eh
Zero-point correction 0.370279 Eh
Thermal correction to Energy 0.390720 Eh
Thermal correction to Enthalpy 0.391664 Eh
Thermal correction to Gibbs Free Energy 0.321340 Eh
Sum of electronic and zero-point Energies -995.487176 Eh
Sum of electronic and thermal Energies -995.466735 Eh
Sum of electronic and thermal Enthalpies -995.465791 Eh
Sum of electronic and thermal Free Energies -995.536115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2046 -0.7364 -1.5152 2.7746

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1123 -130.4968 -137.0257 7.8627 1.4904 -11.2980

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