GENERAL INFO

Title: 000156453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -1015.73089093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5990 3.1120 -0.8300 3.2760

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7276 -136.5518 -128.0676 -10.4102 -7.9210 4.5460

JOB |

Energies

Energy Value Units
SCF Done: -1015.73089819 Eh
Zero-point correction 0.356522 Eh
Thermal correction to Energy 0.378534 Eh
Thermal correction to Enthalpy 0.379478 Eh
Thermal correction to Gibbs Free Energy 0.304544 Eh
Sum of electronic and zero-point Energies -1015.374376 Eh
Sum of electronic and thermal Energies -1015.352364 Eh
Sum of electronic and thermal Enthalpies -1015.351420 Eh
Sum of electronic and thermal Free Energies -1015.426354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5682 3.0259 -1.1190 3.2759

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1492 -135.7619 -129.4254 -11.0236 -6.5524 4.6939

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