GENERAL INFO

Title: 000257239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N2O2
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: -995.908428383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8664 -4.5819 1.7683 6.9139

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2389 -138.5112 -144.6219 -0.0767 2.5637 8.8202

JOB |

Energies

Energy Value Units
SCF Done: -995.908274562 Eh
Zero-point correction 0.372235 Eh
Thermal correction to Energy 0.392920 Eh
Thermal correction to Enthalpy 0.393864 Eh
Thermal correction to Gibbs Free Energy 0.319234 Eh
Sum of electronic and zero-point Energies -995.536040 Eh
Sum of electronic and thermal Energies -995.515355 Eh
Sum of electronic and thermal Enthalpies -995.514411 Eh
Sum of electronic and thermal Free Energies -995.589041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7778 0.0786 -1.3618 6.9137

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9952 -127.7216 -142.2661 -12.2198 -4.3461 -8.7740

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