GENERAL INFO

Title: 000028938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22728
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: -859.943018637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1991 0.5341 0.0408 0.5715

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6230 -120.9388 -108.6647 -6.1230 -4.1122 -6.5122

JOB |

Energies

Energy Value Units
SCF Done: -859.942977443 Eh
Zero-point correction 0.270010 Eh
Thermal correction to Energy 0.286220 Eh
Thermal correction to Enthalpy 0.287164 Eh
Thermal correction to Gibbs Free Energy 0.224474 Eh
Sum of electronic and zero-point Energies -859.672968 Eh
Sum of electronic and thermal Energies -859.656757 Eh
Sum of electronic and thermal Enthalpies -859.655813 Eh
Sum of electronic and thermal Free Energies -859.718503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1906 0.5374 -0.0319 0.5711

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4947 -122.3645 -107.4406 -7.1324 -2.5073 -4.8696

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