GENERAL INFO

Title: 000179172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 2 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: -1069.79823594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3333 -0.2317 3.1607 3.9355

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1413 -134.9174 -146.6502 2.1583 -7.5814 -6.2739

JOB |

Energies

Energy Value Units
SCF Done: -1069.79820944 Eh
Zero-point correction 0.347660 Eh
Thermal correction to Energy 0.371146 Eh
Thermal correction to Enthalpy 0.372090 Eh
Thermal correction to Gibbs Free Energy 0.291186 Eh
Sum of electronic and zero-point Energies -1069.450550 Eh
Sum of electronic and thermal Energies -1069.427064 Eh
Sum of electronic and thermal Enthalpies -1069.426119 Eh
Sum of electronic and thermal Free Energies -1069.507023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2719 0.9985 3.0558 3.9365

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4245 -141.7261 -139.3203 -0.4374 -7.4667 -8.5614

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