GENERAL INFO

Title: 000051334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32364
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: -783.593062034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6884 -4.1182 0.0067 6.2403

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2464 -106.7238 -109.9361 4.5721 0.0600 0.0147

JOB |

Energies

Energy Value Units
SCF Done: -783.593068288 Eh
Zero-point correction 0.242435 Eh
Thermal correction to Energy 0.257634 Eh
Thermal correction to Enthalpy 0.258579 Eh
Thermal correction to Gibbs Free Energy 0.199017 Eh
Sum of electronic and zero-point Energies -783.350633 Eh
Sum of electronic and thermal Energies -783.335434 Eh
Sum of electronic and thermal Enthalpies -783.334490 Eh
Sum of electronic and thermal Free Energies -783.394051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7520 -4.0446 -0.0097 6.2402

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0793 -106.5221 -109.9363 -5.8718 0.0699 -0.0147

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