GENERAL INFO

Title: 000180938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 1 O 2
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: -783.617591713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1600 3.4238 -0.0042 3.4275

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4206 -100.4913 -109.7572 19.3037 -0.0242 -0.0111

JOB |

Energies

Energy Value Units
SCF Done: -783.617596372 Eh
Zero-point correction 0.241540 Eh
Thermal correction to Energy 0.256050 Eh
Thermal correction to Enthalpy 0.256994 Eh
Thermal correction to Gibbs Free Energy 0.199920 Eh
Sum of electronic and zero-point Energies -783.376057 Eh
Sum of electronic and thermal Energies -783.361546 Eh
Sum of electronic and thermal Enthalpies -783.360602 Eh
Sum of electronic and thermal Free Energies -783.417677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1259 3.4252 0.0003 3.4275

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0175 -100.5466 -109.7573 -18.6800 -0.0007 -0.0003

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