GENERAL INFO

Title: 000141476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 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: -821.779387797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6803 3.6500 0.1242 5.1848

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8599 -110.2544 -104.7318 17.0758 -0.6812 2.8063

JOB |

Energies

Energy Value Units
SCF Done: -821.779412999 Eh
Zero-point correction 0.260101 Eh
Thermal correction to Energy 0.276593 Eh
Thermal correction to Enthalpy 0.277537 Eh
Thermal correction to Gibbs Free Energy 0.215498 Eh
Sum of electronic and zero-point Energies -821.519312 Eh
Sum of electronic and thermal Energies -821.502820 Eh
Sum of electronic and thermal Enthalpies -821.501876 Eh
Sum of electronic and thermal Free Energies -821.563915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7447 -3.5862 -0.0190 5.1850

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7508 -110.9405 -105.0081 -17.1988 1.6883 3.3780

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