GENERAL INFO

Title: 000263383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO
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: -710.795077248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4004 1.5320 -4.0666 6.9317

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2099 -95.0465 -101.0085 2.8767 -5.2385 7.7366

JOB |

Energies

Energy Value Units
SCF Done: -710.795015226 Eh
Zero-point correction 0.281735 Eh
Thermal correction to Energy 0.297455 Eh
Thermal correction to Enthalpy 0.298399 Eh
Thermal correction to Gibbs Free Energy 0.237918 Eh
Sum of electronic and zero-point Energies -710.513280 Eh
Sum of electronic and thermal Energies -710.497560 Eh
Sum of electronic and thermal Enthalpies -710.496616 Eh
Sum of electronic and thermal Free Energies -710.557097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5332 2.3266 -3.4673 6.9319

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9001 -96.4008 -100.5367 8.5324 -1.3102 7.3361

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