GENERAL INFO

Title: 000034617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 1 O 4
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: -1089.62336078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0840 -0.9565 -4.4274 4.6575

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1629 -142.3071 -135.7360 -2.3898 -11.9352 2.8956

JOB |

Energies

Energy Value Units
SCF Done: -1089.62338195 Eh
Zero-point correction 0.337346 Eh
Thermal correction to Energy 0.359792 Eh
Thermal correction to Enthalpy 0.360736 Eh
Thermal correction to Gibbs Free Energy 0.284823 Eh
Sum of electronic and zero-point Energies -1089.286036 Eh
Sum of electronic and thermal Energies -1089.263590 Eh
Sum of electronic and thermal Enthalpies -1089.262646 Eh
Sum of electronic and thermal Free Energies -1089.338559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8178 -2.4803 -3.4978 4.6573

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2626 -139.5428 -141.1318 1.1051 -8.5457 2.1460

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