GENERAL INFO

Title: 000016434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 N 1 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: -902.203860051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0526 -0.6463 -0.5545 2.2223

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8420 -113.4655 -127.4528 -1.9143 -12.9119 -5.7752

JOB |

Energies

Energy Value Units
SCF Done: -902.203865577 Eh
Zero-point correction 0.331853 Eh
Thermal correction to Energy 0.351385 Eh
Thermal correction to Enthalpy 0.352329 Eh
Thermal correction to Gibbs Free Energy 0.280844 Eh
Sum of electronic and zero-point Energies -901.872013 Eh
Sum of electronic and thermal Energies -901.852481 Eh
Sum of electronic and thermal Enthalpies -901.851537 Eh
Sum of electronic and thermal Free Energies -901.923022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0609 -0.6261 -0.5470 2.2223

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5207 -113.5396 -127.3337 -2.1170 -13.0774 -5.7714

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