GENERAL INFO

Title: 000095083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 1 O 1
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: -709.645177623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7605 3.1618 -1.0907 3.7797

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6457 -98.8441 -102.3482 -9.2700 -3.8053 2.8357

JOB |

Energies

Energy Value Units
SCF Done: -709.645155303 Eh
Zero-point correction 0.260990 Eh
Thermal correction to Energy 0.275842 Eh
Thermal correction to Enthalpy 0.276786 Eh
Thermal correction to Gibbs Free Energy 0.215721 Eh
Sum of electronic and zero-point Energies -709.384166 Eh
Sum of electronic and thermal Energies -709.369313 Eh
Sum of electronic and thermal Enthalpies -709.368369 Eh
Sum of electronic and thermal Free Energies -709.429434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8074 -3.0920 -1.2075 3.7796

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9750 -98.0109 -102.6570 -9.4312 3.3541 -2.8734

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