GENERAL INFO

Title: 000125045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -859.925814665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8020 -0.8058 0.0828 5.8583

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2860 -87.1241 -115.7506 6.9443 0.8193 3.1366

JOB |

Energies

Energy Value Units
SCF Done: -859.925818908 Eh
Zero-point correction 0.265929 Eh
Thermal correction to Energy 0.284392 Eh
Thermal correction to Enthalpy 0.285336 Eh
Thermal correction to Gibbs Free Energy 0.217049 Eh
Sum of electronic and zero-point Energies -859.659890 Eh
Sum of electronic and thermal Energies -859.641427 Eh
Sum of electronic and thermal Enthalpies -859.640482 Eh
Sum of electronic and thermal Free Energies -859.708770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8131 0.7206 -0.0913 5.8583

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0246 -87.2807 -115.8209 -7.4396 -0.6575 2.7588

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