GENERAL INFO

Title: 000121876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 1 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: -938.366092727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4005 2.3985 3.8593 4.5615

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3647 -121.3364 -120.4895 10.2417 12.7671 3.4285

JOB |

Energies

Energy Value Units
SCF Done: -938.366078113 Eh
Zero-point correction 0.320747 Eh
Thermal correction to Energy 0.341477 Eh
Thermal correction to Enthalpy 0.342421 Eh
Thermal correction to Gibbs Free Energy 0.267498 Eh
Sum of electronic and zero-point Energies -938.045331 Eh
Sum of electronic and thermal Energies -938.024601 Eh
Sum of electronic and thermal Enthalpies -938.023657 Eh
Sum of electronic and thermal Free Energies -938.098580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5630 -3.5478 2.8118 4.5618

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4443 -119.7686 -123.5535 12.9904 -7.5561 -2.1141

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