GENERAL INFO

Title: 000008615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 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: -784.799340577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6144 -0.0746 0.0552 0.6213

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0307 -97.6044 -106.0201 2.6914 -1.7445 1.4895

JOB |

Energies

Energy Value Units
SCF Done: -784.799347442 Eh
Zero-point correction 0.264957 Eh
Thermal correction to Energy 0.280797 Eh
Thermal correction to Enthalpy 0.281741 Eh
Thermal correction to Gibbs Free Energy 0.218728 Eh
Sum of electronic and zero-point Energies -784.534390 Eh
Sum of electronic and thermal Energies -784.518551 Eh
Sum of electronic and thermal Enthalpies -784.517606 Eh
Sum of electronic and thermal Free Energies -784.580619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6134 0.0925 0.0362 0.6214

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1173 -97.1615 -106.3798 2.9003 1.2124 -0.6165

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