GENERAL INFO

Title: 000162094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 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: -1014.59264027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0355 -5.2244 0.1857 5.3293

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8123 -135.3597 -137.9860 -10.7236 -1.3697 -1.5100

JOB |

Energies

Energy Value Units
SCF Done: -1014.59264757 Eh
Zero-point correction 0.336835 Eh
Thermal correction to Energy 0.356394 Eh
Thermal correction to Enthalpy 0.357338 Eh
Thermal correction to Gibbs Free Energy 0.290274 Eh
Sum of electronic and zero-point Energies -1014.255813 Eh
Sum of electronic and thermal Energies -1014.236254 Eh
Sum of electronic and thermal Enthalpies -1014.235310 Eh
Sum of electronic and thermal Free Energies -1014.302374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0565 -5.2214 0.1464 5.3292

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2336 -135.3618 -138.0085 -11.6754 -1.4088 -1.5320

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