GENERAL INFO

Title: 000054304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 2 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: -764.891014458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9121 3.1236 -0.1274 7.5862

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2365 -100.9131 -111.8678 7.4469 11.4960 0.5785

JOB |

Energies

Energy Value Units
SCF Done: -764.891006430 Eh
Zero-point correction 0.277371 Eh
Thermal correction to Energy 0.292763 Eh
Thermal correction to Enthalpy 0.293707 Eh
Thermal correction to Gibbs Free Energy 0.232417 Eh
Sum of electronic and zero-point Energies -764.613636 Eh
Sum of electronic and thermal Energies -764.598244 Eh
Sum of electronic and thermal Enthalpies -764.597299 Eh
Sum of electronic and thermal Free Energies -764.658589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2126 -2.3006 -0.4834 7.5860

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6631 -101.7809 -109.4994 -1.8453 -12.1396 4.9741

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