GENERAL INFO

Title: 000001372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1014.54018893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6536 -1.5718 -1.0211 3.2488

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0261 -129.4954 -128.8744 -7.2765 -0.1261 3.6053

JOB |

Energies

Energy Value Units
SCF Done: -1014.54015199 Eh
Zero-point correction 0.334503 Eh
Thermal correction to Energy 0.356088 Eh
Thermal correction to Enthalpy 0.357032 Eh
Thermal correction to Gibbs Free Energy 0.279109 Eh
Sum of electronic and zero-point Energies -1014.205649 Eh
Sum of electronic and thermal Energies -1014.184064 Eh
Sum of electronic and thermal Enthalpies -1014.183120 Eh
Sum of electronic and thermal Free Energies -1014.261043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3590 -2.0648 -0.8548 3.2494

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4765 -131.0886 -129.3147 -5.5067 -0.3832 3.8415

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