GENERAL INFO

Title: 000191126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116286
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: -859.912486481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9108 -2.8052 0.9868 3.5347

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5039 -109.5800 -113.9552 4.4804 -1.3168 -1.6373

JOB |

Energies

Energy Value Units
SCF Done: -859.912436440 Eh
Zero-point correction 0.266977 Eh
Thermal correction to Energy 0.284546 Eh
Thermal correction to Enthalpy 0.285491 Eh
Thermal correction to Gibbs Free Energy 0.218465 Eh
Sum of electronic and zero-point Energies -859.645460 Eh
Sum of electronic and thermal Energies -859.627890 Eh
Sum of electronic and thermal Enthalpies -859.626946 Eh
Sum of electronic and thermal Free Energies -859.693972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8506 3.0115 -0.0004 3.5346

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7805 -109.0965 -114.5005 3.7082 0.0595 -0.0597

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