GENERAL INFO

Title: 000244442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO2
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: -783.534053278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3833 -1.3510 -0.0007 1.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8915 -103.5585 -101.2665 5.2685 0.0088 -0.0269

JOB |

Energies

Energy Value Units
SCF Done: -783.534049435 Eh
Zero-point correction 0.239259 Eh
Thermal correction to Energy 0.254286 Eh
Thermal correction to Enthalpy 0.255231 Eh
Thermal correction to Gibbs Free Energy 0.194160 Eh
Sum of electronic and zero-point Energies -783.294791 Eh
Sum of electronic and thermal Energies -783.279763 Eh
Sum of electronic and thermal Enthalpies -783.278819 Eh
Sum of electronic and thermal Free Energies -783.339890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3665 1.3681 -0.0022 1.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7883 -103.7134 -101.2665 5.0358 -0.0111 0.0306

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