GENERAL INFO

Title: 000070669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 N 1 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: -977.490010337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5101 1.0098 -0.0649 3.6530

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8045 -129.0901 -138.2513 16.5014 -0.2790 0.0847

JOB |

Energies

Energy Value Units
SCF Done: -977.489916432 Eh
Zero-point correction 0.341902 Eh
Thermal correction to Energy 0.360215 Eh
Thermal correction to Enthalpy 0.361160 Eh
Thermal correction to Gibbs Free Energy 0.295207 Eh
Sum of electronic and zero-point Energies -977.148014 Eh
Sum of electronic and thermal Energies -977.129701 Eh
Sum of electronic and thermal Enthalpies -977.128757 Eh
Sum of electronic and thermal Free Energies -977.194709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5421 -0.8689 -0.2090 3.6531

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1277 -127.8350 -138.1537 17.0858 -1.2243 -1.2303

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