GENERAL INFO

Title: 000004062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -768.500664681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5427 -1.4799 -3.8455 4.1561

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7414 -101.8777 -114.9943 0.3410 3.4713 0.3198

JOB |

Energies

Energy Value Units
SCF Done: -768.500618966 Eh
Zero-point correction 0.342549 Eh
Thermal correction to Energy 0.360709 Eh
Thermal correction to Enthalpy 0.361653 Eh
Thermal correction to Gibbs Free Energy 0.295903 Eh
Sum of electronic and zero-point Energies -768.158070 Eh
Sum of electronic and thermal Energies -768.139910 Eh
Sum of electronic and thermal Enthalpies -768.138965 Eh
Sum of electronic and thermal Free Energies -768.204716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5164 1.8878 -3.6663 4.1560

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9203 -101.8396 -115.0539 0.4931 -2.9836 1.0048

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