GENERAL INFO

Title: 000176667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 2 O 2
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: -994.657293445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9210 -0.3094 -0.5295 4.9590

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4551 -136.8615 -131.5397 -11.8734 -1.4706 -0.2171

JOB |

Energies

Energy Value Units
SCF Done: -994.657263912 Eh
Zero-point correction 0.345947 Eh
Thermal correction to Energy 0.367246 Eh
Thermal correction to Enthalpy 0.368190 Eh
Thermal correction to Gibbs Free Energy 0.292708 Eh
Sum of electronic and zero-point Energies -994.311317 Eh
Sum of electronic and thermal Energies -994.290018 Eh
Sum of electronic and thermal Enthalpies -994.289074 Eh
Sum of electronic and thermal Free Energies -994.364556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8217 0.8557 0.7837 4.9594

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3802 -136.5462 -133.9993 -8.4170 0.8113 -4.4393

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